Gaussian 09 GINC-KIMIK2029 CBGUSER 000142858 EM64L-G09RevD.01 17-Jul-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 171.56269999999995 0 1 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15671.inp" -scrdir="/scratch/" chk=000142858.chk nprocshared=4 mem=7GB #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 000142858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 5 4 7 8 8 12 5 6 9 10 13 12 14 15 11 16 11 17 18 19 1.7288 1.3857 1.3698 1.3707 1.3146 1.3725 1.395 1.3949 1.395 1.3949 1.0868 1.3751 1.0784 1.0822 1.3949 1.087 1.3948 1.0861 1.0861 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 4 7 8 2 2 5 1 1 4 4 4 10 2 2 12 2 2 3 5 5 11 6 6 11 9 9 10 3 3 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 12 5 6 6 4 9 9 10 13 13 12 14 14 3 15 15 11 16 16 11 17 17 10 18 18 7 19 19 126.5219 126.4285 107.0495 104.7477 121.5839 118.4253 119.9908 121.7606 118.2388 120.0006 120.0049 122.3329 117.649 105.0343 126.2653 127.6578 112.0029 123.6642 124.3199 120.0047 120.943 119.0523 120.0031 120.0289 119.9673 119.9959 120.0091 119.995 111.1657 121.2328 127.5383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 8 8 4 4 8 8 4 4 7 7 12 12 8 8 2 2 6 6 2 2 5 5 1 1 4 4 4 4 13 13 2 2 14 14 5 5 16 16 6 6 17 17 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 4 7 7 7 7 8 8 8 8 8 8 12 12 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 5 6 5 6 12 14 12 14 3 15 3 15 2 15 7 19 1 9 1 9 10 13 10 13 11 16 11 16 11 17 11 17 3 19 3 19 10 18 10 18 9 18 9 18 29.9653 -149.9975 -149.9216 30.1157 -179.9167 11.0824 -0.0119 -169.0128 179.8908 1.1545 -0.0141 -178.7504 0.0335 178.7601 -0.0414 177.2728 0.0364 -179.9674 179.9986 -0.0053 179.9634 1.3182 0.0001 -178.6452 -179.9938 -0.0294 0.0099 179.9743 0.0004 -179.6909 178.7082 -0.9831 0.0332 -177.0704 168.8285 -8.2751 -0.0094 179.9127 -179.9745 -0.0523 0.0042 -179.9179 179.6957 -0.2264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3857 LenP2D= 13533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.92D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.01614 0.02086 0.02148 0.02155 0.02156 0.02156 0.02159 0.02164 0.02183 0.02209 0.02308 0.02459 0.02678 0.05163 0.06082 0.13998 0.15953 0.15999 0.16001 0.16007 0.16018 0.16202 0.20728 0.21966 0.23328 0.23462 0.23985 0.24778 0.25080 0.28706 0.32458 0.35158 0.35206 0.35268 0.35305 0.35733 0.35986 0.36311 0.42169 0.42961 0.44015 0.45805 0.46490 0.46611 0.46979 0.48228 0.49446 0.50921 0.56601 0.60942 RFO step: Lambda=-8.93417953D-07. 1 2 3 0.00186492 0.00000269 0.00000000 0.00000330 0.00000270 0.00000270 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.44098 2.70323 2.66283 2.65831 2.53502 2.66179 2.68101 2.68296 2.66159 2.66346 2.06920 2.63299 2.05087 2.05481 2.66953 2.06679 2.67091 2.06840 2.06845 2.05454 2.23442 2.18680 1.85973 1.83999 2.15076 2.07151 2.06080 2.10983 2.05460 2.11846 2.11222 2.06493 2.10589 1.84581 2.13147 2.30587 1.94782 2.13344 2.20116 2.08896 2.08576 2.10837 2.09361 2.08979 2.09966 2.09214 2.08672 2.10432 1.93140 2.11414 2.23764 0.94082 -2.21716 -2.28250 0.84270 3.07250 -0.06143 0.00047 -3.13345 -3.08061 0.10080 -0.00615 -3.10794 0.00903 3.10894 -0.00871 3.13036 0.01910 3.13383 -3.10621 0.00853 -3.11803 0.04223 0.00803 -3.11489 3.10090 -0.02626 -0.01465 3.14137 -0.01831 3.13995 3.10417 -0.02075 0.00504 -3.13381 3.13788 -0.00097 0.00420 -3.13658 3.13117 -0.00961 0.01205 -3.13037 3.13688 -0.00554 -0.00008 0.00002 -0.00024 -0.00002 0.00002 -0.00003 -0.00028 -0.00024 -0.00005 -0.00007 0.00001 -0.00012 0.00002 -0.00001 -0.00008 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00005 0.00006 -0.00014 -0.00018 0.00001 0.00017 -0.00003 0.00010 -0.00008 -0.00006 -0.00005 0.00011 -0.00004 -0.00009 0.00013 0.00000 0.00002 -0.00002 0.00001 -0.00007 0.00006 -0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00006 0.00012 -0.00004 -0.00008 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00008 -0.00002 0.00002 -0.00008 -0.00004 -0.00002 0.00002 0.00004 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00039 0.00024 0.00000 0.00006 0.00017 -0.00002 -0.00018 -0.00026 -0.00001 -0.00007 0.00006 -0.00001 -0.00005 -0.00001 -0.00010 0.00007 0.00010 -0.00001 -0.00001 0.00004 0.00027 -0.00018 0.00002 0.00002 -0.00015 -0.00010 0.00025 0.00030 0.00001 -0.00032 0.00000 -0.00004 0.00003 0.00004 0.00015 -0.00021 -0.00009 0.00020 -0.00016 0.00027 -0.00030 0.00003 -0.00006 -0.00018 0.00023 -0.00015 -0.00010 0.00025 0.00000 0.00020 -0.00019 -0.00356 -0.00372 -0.00125 -0.00142 0.00157 0.00281 -0.00039 0.00084 -0.00177 -0.00100 0.00012 0.00089 0.00019 -0.00060 -0.00046 0.00051 -0.00006 -0.00022 0.00010 -0.00005 0.00034 0.00052 0.00019 0.00036 -0.00019 0.00010 -0.00006 0.00024 -0.00022 0.00028 -0.00040 0.00010 0.00053 -0.00052 -0.00089 -0.00194 0.00003 0.00018 -0.00027 -0.00012 0.00011 -0.00005 -0.00040 -0.00056 -0.00045 0.00015 -0.00050 -0.00017 0.00004 -0.00013 -0.00016 -0.00027 0.00005 0.00004 -0.00006 -0.00008 0.00011 -0.00004 -0.00002 0.00002 -0.00008 -0.00002 -0.00006 -0.00008 -0.00020 0.00011 0.00018 -0.00050 -0.00051 0.00003 0.00049 -0.00010 0.00044 -0.00036 -0.00021 -0.00025 0.00045 -0.00030 -0.00044 0.00074 0.00016 -0.00004 -0.00011 0.00004 -0.00015 0.00011 -0.00007 -0.00005 0.00013 0.00012 -0.00020 0.00008 0.00046 -0.00021 -0.00025 0.00300 0.00292 0.00476 0.00468 0.00144 0.00224 -0.00006 0.00075 -0.00146 -0.00167 -0.00003 -0.00024 0.00011 0.00032 -0.00015 -0.00016 0.00110 -0.00017 0.00118 -0.00009 -0.00012 0.00030 -0.00020 0.00022 -0.00107 -0.00111 0.00016 0.00012 0.00041 -0.00005 -0.00003 -0.00048 0.00013 0.00014 -0.00080 -0.00078 0.00005 0.00000 0.00009 0.00004 -0.00033 -0.00028 0.00013 0.00018 -0.00084 0.00038 -0.00050 -0.00011 0.00021 -0.00015 -0.00034 -0.00053 0.00003 -0.00002 0.00001 -0.00009 0.00006 -0.00005 -0.00012 0.00009 0.00002 -0.00003 -0.00007 -0.00003 0.00008 -0.00006 0.00021 -0.00048 -0.00066 -0.00007 0.00073 0.00020 0.00045 -0.00068 -0.00020 -0.00029 0.00048 -0.00026 -0.00029 0.00053 0.00007 0.00017 -0.00027 0.00031 -0.00046 0.00014 -0.00013 -0.00022 0.00035 -0.00003 -0.00029 0.00033 0.00046 -0.00002 -0.00044 -0.00056 -0.00080 0.00350 0.00326 0.00300 0.00505 -0.00045 0.00160 -0.00324 -0.00267 0.00009 0.00066 0.00030 -0.00028 -0.00060 0.00035 0.00103 -0.00038 0.00128 -0.00013 0.00023 0.00082 -0.00001 0.00058 -0.00127 -0.00101 0.00010 0.00036 0.00019 0.00023 -0.00043 -0.00038 0.00066 -0.00038 -0.00169 -0.00272 0.00008 0.00019 -0.00019 -0.00008 -0.00021 -0.00033 -0.00027 -0.00038 3.44014 2.70362 2.66233 2.65820 2.53523 2.66164 2.68067 2.68243 2.66162 2.66344 2.06921 2.63290 2.05092 2.05477 2.66942 2.06689 2.67093 2.06837 2.06838 2.05451 2.23449 2.18674 1.85993 1.83951 2.15010 2.07144 2.06153 2.11003 2.05505 2.11778 2.11202 2.06464 2.10637 1.84554 2.13119 2.30641 1.94789 2.13361 2.20089 2.08928 2.08530 2.10851 2.09348 2.08957 2.10001 2.09210 2.08643 2.10465 1.93186 2.11413 2.23720 0.94026 -2.21796 -2.27900 0.84597 3.07550 -0.05638 0.00002 -3.13185 -3.08385 0.09812 -0.00606 -3.10728 0.00933 3.10866 -0.00931 3.13071 0.02013 3.13345 -3.10493 0.00839 -3.11780 0.04305 0.00801 -3.11432 3.09963 -0.02727 -0.01455 -3.14145 -0.01813 3.14018 3.10374 -0.02113 0.00570 -3.13419 3.13619 -0.00369 0.00428 -3.13639 3.13098 -0.00969 0.01183 -3.13069 3.13661 -0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000070 0.007397 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286065e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 5 4 7 8 8 12 5 6 9 10 13 12 14 15 11 16 11 17 18 19 1.8209 1.4305 1.4091 1.4067 1.3415 1.4086 1.4187 1.4198 1.4085 1.4094 1.095 1.3933 1.0853 1.0874 1.4127 1.0937 1.4134 1.0946 1.0946 1.0872 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 4 7 8 2 2 5 1 1 4 4 4 10 2 2 12 2 2 3 5 5 11 6 6 11 9 9 10 3 3 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 12 5 6 6 4 9 9 10 13 13 12 14 14 3 15 15 11 16 16 11 17 17 10 18 18 7 19 19 128.0227 125.2945 106.5545 105.4235 123.2295 118.6889 118.0751 120.8843 117.7197 121.3789 121.0213 118.3115 120.6585 105.7568 122.1244 132.1169 111.6016 122.2372 126.117 119.6889 119.505 120.8009 119.955 119.7364 120.3017 119.8705 119.5605 120.5689 110.6609 121.1315 128.2074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 8 8 4 4 8 8 4 4 7 7 12 12 8 8 2 2 6 6 2 2 5 5 1 1 4 4 4 4 13 13 2 2 14 14 5 5 16 16 6 6 17 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 4 4 7 7 7 7 8 8 8 8 8 8 12 12 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 5 6 5 6 12 14 12 14 3 15 3 15 2 15 7 19 1 9 1 9 10 13 10 13 11 16 11 16 11 17 11 17 3 19 3 19 10 18 10 18 9 18 9 53.9049 -127.034 -130.7777 48.2834 176.0412 -3.5194 0.0271 -179.5334 -176.5057 5.7752 -0.3526 -178.0717 0.5174 178.1291 -0.4993 179.3567 1.0941 179.555 -177.9725 0.4885 -178.6501 2.4198 0.4599 -178.4703 177.6685 -1.5045 -0.8395 -180.0125 -1.0493 179.9058 177.8557 -1.1891 0.2889 -179.5541 179.7872 -0.0558 0.2407 -179.7127 179.4028 -0.5506 0.6903 -179.3567 179.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.044521 0.000000 4.845941 2.226424 0.000000 2.733797 1.385708 3.558265 0.000000 1.728844 2.427113 4.612306 1.394952 0.000000 4.023167 2.388793 4.192419 1.394949 2.416013 0.000000 2.849365 1.369842 2.266629 2.460896 2.991877 3.641958 0.000000 4.306558 1.370665 1.314576 2.460618 3.671885 2.929352 2.203679 0.000000 2.686433 3.694212 5.899072 2.416134 1.394951 2.789720 4.365085 4.841092 0.000000 4.518145 3.669179 5.576959 2.416180 2.789808 1.394945 4.833882 4.305234 2.415924 0.000000 3.991203 4.175351 6.301906 2.789995 2.416150 2.416040 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 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0.12484 0.20669 0.51622 0.22501 0.51098 0.20514 0.51560 0.22138 0.51474 0.22472 0.51882 0.23884 0.51837 0.23742 0.51811 0.22575 -4.4875 -0.1431 0.9574 4.5907 -79.5182 -70.9140 -79.1741 6.9578 3.0270 1.4992 -2.9827 5.6214 -2.6387 6.9578 3.0270 1.4992 -69.8023 -61.2523 3.1613 -6.8282 10.6610 13.2935 7.0909 -14.0513 3.9241 4.0886 -1935.2218 -876.0804 -121.8174 125.8486 45.3921 35.0493 13.2831 -5.0679 10.1984 -466.7534 -375.5717 -176.4011 -1.2846 -0.1781 3.4340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.158702 0.000000 4.947856 2.273292 0.000000 2.824983 1.430489 3.641828 0.000000 1.820888 2.506667 4.713143 1.418730 0.000000 4.129644 2.451928 4.311631 1.419760 2.434018 0.000000 3.282560 1.409111 2.304410 2.552480 3.248029 3.650935 0.000000 4.293962 1.406715 1.341475 2.520013 3.692042 3.085590 2.256993 0.000000 2.772226 3.791492 6.016030 2.465251 1.408454 2.820752 4.600176 4.891527 0.000000 4.633810 3.753561 5.702485 2.462677 2.814181 1.409444 4.896747 4.444119 2.445828 0.000000 4.097563 4.276684 6.431406 2.846955 2.439315 2.444089 5.282437 5.195446 1.412657 1.413387 0.000000 4.423945 2.234557 1.408558 3.633815 4.489230 4.560683 1.393319 2.188298 5.860575 5.916658 6.465686 0.000000 4.989722 2.642251 3.995891 2.165471 3.421118 1.094972 3.797391 2.861706 3.915362 2.181608 3.440907 4.435100 0.000000 2.989532 2.188564 3.370722 2.875556 3.193487 4.027962 1.085271 3.292331 4.455336 5.095044 5.269368 2.268779 4.347345 0.000000 4.831296 2.189307 2.168292 2.826071 4.001786 3.017746 3.295022 1.087361 5.008242 4.249919 5.108811 3.248832 2.689657 4.283848 0.000000 2.871168 4.671059 6.867714 3.448570 2.167312 3.914360 5.326398 5.804921 1.093700 3.442621 2.184962 6.613539 5.008907 5.043104 5.956204 0.000000 5.728288 4.622348 6.382632 3.449700 3.908710 2.171398 5.781920 5.134140 3.439994 1.094550 2.181012 6.707896 2.510791 6.026993 4.805498 4.352543 0.000000 4.943957 5.371247 7.516377 3.941505 3.428893 3.439538 6.358299 6.265882 2.172410 2.183883 1.094575 7.557156 4.352041 6.288718 6.116344 2.512742 2.522325 0.000000 5.150878 3.298620 2.179350 4.668565 5.434199 5.604789 2.235457 3.219012 6.813110 6.952763 7.474433 1.087217 5.446420 2.794041 4.241142 7.506579 7.736681 8.559779 0.000000 1.3517143 0.6540069 0.4661686 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3837 LenP2D= 13383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.54D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -915.789142083931 -915.787504815254 0.001637268678 -915.931740395444 -0.144235580190 -915.948894051344 -0.017153655901 -915.984365432701 -0.035471381357 -915.985336011217 -0.000970578517 -915.985434773038 -0.000098761821 -915.985451086206 -0.000016313168 -915.985452481526 -0.000001395320 -915.985463057252 -0.000010575725 -915.985463211193 -0.000000153942 -915.985463135355 0.000000075838 -915.985463302687 -0.000000167332 -915.985463309906 -0.000000007218 -915.985463310196 -0.000000000291 -915.985463310222 -0.000000000026 -915.985463310227 -0.000000000005 -915.985463310 17 9.135212816246e+02 -3.628183892725e+03 1.061178672389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76552907e+00 -5.63144050e-02 3.76654070e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.005533935 0.044270173 -0.010561825 -0.009247826 0.003373115 0.000982856 0.027012799 -0.013527670 -0.009379438 -0.001377095 -0.006781414 0.000647644 -0.021067516 -0.015894016 0.002978534 -0.011852757 -0.014027629 0.001676593 0.020588041 0.020083873 0.020790660 -0.008307249 -0.034068298 -0.015939879 -0.008781805 0.005531697 -0.000251401 -0.002349030 -0.009288187 -0.000539238 -0.011436016 -0.000586354 -0.000203145 0.023222490 0.018329264 0.012000849 0.007154931 -0.000777081 0.001097327 -0.002530062 0.000318757 -0.001763012 -0.002828869 -0.001347577 -0.002331738 0.000021762 0.005779524 -0.000657045 -0.002081820 -0.005448026 0.000671662 -0.005833472 0.000774989 0.000024725 0.004159558 0.003284862 0.000755871 0.044270173 0.012281237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.005585594740 -916.005621981850 -0.000036387110 -916.005621724225 0.000000257625 -916.005622206598 -0.000000482373 -916.005622232543 -0.000000025945 -916.005622238464 -0.000000005921 -916.005622238557 -0.000000000093 -916.005622238546 0.000000000012 -916.005622238559 -0.000000000013 -916.005622239 9 9.125002652396e+02 -3.587513485618e+03 1.041571773605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721026 -14.073423 -13.990132 -9.990500 -9.986096 -9.954872 -9.940851 -9.939510 -9.937323 -9.936669 -9.935873 -9.917953 -9.199979 -7.025933 -7.012044 -7.011417 -0.946085 -0.845866 -0.806984 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5.868224 5.893667 5.922731 8.819947 22.240305 22.406794 22.473254 22.502173 22.544214 22.616836 22.632536 22.633399 22.742425 31.476773 31.509990 217.726312 137.016850 22.044762 22.047811 15.955795 15.956114 15.955486 15.954846 15.954664 15.956020 15.956172 15.955868 15.955873 21.398216 20.478977 20.497537 20.497910 1.821271 1.835532 2.199595 2.145028 1.753946 1.992695 1.779715 1.662489 1.596193 1.616234 1.589109 1.288229 1.353985 1.376315 1.443018 1.561518 1.369544 1.462690 1.326012 1.415192 1.196401 1.488125 1.520996 1.732173 2.342861 1.388997 1.530661 1.689904 1.876439 1.312366 1.511423 1.504997 2.658697 1.817047 1.717386 1.783685 1.589616 1.356025 1.200077 1.285156 1.464663 1.480881 1.516311 1.370495 1.308426 1.823819 1.029334 1.155256 1.354830 1.276132 1.375656 1.080478 1.367864 1.735102 1.498822 1.556872 1.385569 1.883801 1.474710 2.131653 1.571794 1.810461 1.714951 1.971995 1.763282 1.540665 1.854705 1.869864 1.492341 2.097604 2.119120 2.395420 2.052907 2.084070 3.042867 2.002289 2.784987 2.373466 2.198035 2.831766 2.889953 2.199473 2.303792 1.896601 2.896508 2.412624 2.777839 2.788883 2.495752 2.699418 2.811289 2.547199 2.713087 2.932710 2.938708 2.772911 2.920428 2.923544 3.218650 2.912926 2.797901 2.700318 2.998728 2.777765 2.945102 2.942781 2.952094 3.639048 3.167557 3.810938 16.517077 16.576261 16.513000 34.878673 57.408624 57.400500 57.398315 57.407513 57.406382 57.394031 57.396354 57.394750 57.382199 80.071074 80.071085 561.958569 9.125002652396D+02 PT837.700S 2017-07-17T11:45:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H 0.024741 -0.182632 -0.043788 0.627951 -0.378053 -0.356642 -0.185557 -0.267453 -0.210430 -0.233396 -0.232616 -0.371024 0.258774 0.283879 0.263016 0.260543 0.242346 0.244207 0.256133 0.00000 -9.95487 -9.94085 -9.93951 -9.93732 -9.93667 -9.93587 -9.91795 -9.19998 -7.02593 -7.01204 -7.01142 -0.94608 -0.84587 -0.80698 -0.77983 -0.71141 -0.69104 -0.67676 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72103 -14.07342 -13.99013 -9.99050 -9.98610 -9.95487 -9.94085 -9.93951 -9.93732 -9.93667 -9.93587 -9.91795 -9.19998 -7.02593 -7.01204 -7.01142 -0.94608 -0.84587 -0.80698 -0.77983 -0.71141 -0.69104 -0.67676 -0.60012 -0.57793 -0.54019 -0.53411 -0.51027 -0.46755 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97485 1.00987 1.09158 0.92602 1.80047 1.78555 1.80130 0.22718 0.22866 0.22776 0.89742 0.70434 0.90108 0.89405 0.63387 0.94663 1.15921 0.83101 0.83103 0.72122 0.97421 1.04973 1.06740 0.07792 0.23066 0.29062 1.15987 0.83029 0.89480 0.76288 1.05180 0.93232 0.90850 0.16316 0.17330 0.20767 1.17433 0.81409 0.76169 0.30217 0.81479 0.93035 0.84190 -0.10745 -0.25494 0.16571 1.17448 0.81388 0.74361 0.70891 0.92347 0.78203 0.83280 0.09687 -0.00920 0.24011 1.17439 0.81406 0.75563 0.54288 0.93280 0.91005 0.77148 0.06818 0.13631 0.23406 1.17438 0.81428 0.76452 0.43330 0.86777 0.87203 0.85683 0.02035 0.17556 0.21251 1.17439 0.81430 0.77742 0.42940 0.83903 0.87132 0.86826 0.11142 0.15343 0.18531 1.17439 0.81409 0.75591 0.51945 0.90059 0.93838 0.77466 0.00277 0.10470 0.22381 1.17441 0.81416 0.75626 0.52686 0.91347 0.93251 0.76170 -0.00051 0.10714 0.23300 1.17442 0.81417 0.75719 0.53346 0.94627 0.89720 0.75984 0.14330 -0.02563 0.22608 1.17439 0.81429 0.76366 0.49032 0.94405 0.82993 0.82675 0.15051 0.14393 0.17499 0.51156 0.22563 0.50995 0.20980 0.51158 0.21960 0.51059 0.22908 0.51406 0.24589 0.51399 0.24466 0.51322 0.23211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H -0.018485 -0.233008 -0.084596 0.557353 -0.306974 -0.339852 -0.191528 -0.224284 -0.208749 -0.219015 -0.226312 -0.312832 0.262802 0.280248 0.268816 0.260338 0.240051 0.241352 0.254674 0.00000 -1.84219532e+00 -1.90916614e-01 5.11431188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6824 -0.4853 1.2999 4.8837 -78.0233 -72.6804 -78.6526 6.6922 4.2533 1.3941 -1.5712 3.7717 -2.2005 6.6922 4.2533 1.3941 -69.7734 -63.5676 16.1390 -7.6349 7.6150 24.4208 8.2425 -15.8537 9.4496 5.9976 -1999.2613 -882.9255 -190.2226 128.2707 72.5959 42.5036 44.1727 -7.9084 56.7901 -484.7695 -404.0211 -179.9782 4.8105 -4.2106 8.1434 0 -916.0056222 5.675E-9 1.171E-4 -1.1681588,2.8041754,-1.6360166,4.9754755,3.1622437,1.0364944 C01 [X(C9H7Cl1N2)] -1.8421953 -0.1909166 0.5114312 @ -0.000002308 -0.000096625 -0.000021308 0.000217009 0.000059544 0.000328501 0.000156648 0.000056396 -0.000110739 -0.000464031 -0.000035908 -0.000082242 0.000226272 0.000061606 0.000063157 0.000031748 0.000060344 -0.000069875 0.000121866 0.000092197 -0.000230432 -0.000107634 0.000019608 0.000033087 -0.000035078 -0.000209597 0.000043944 0.000020573 0.000063750 -0.000025404 0.000016718 0.000019853 -0.000003367 -0.000253823 -0.000183143 0.000024770 0.000074209 0.000041651 0.000024754 -0.000112035 -0.000066297 0.000057716 0.000021301 0.000000690 0.000011351 0.000035002 0.000048879 -0.000004274 0.000052302 -0.000008704 0.000005308 0.000027228 0.000040628 -0.000017506 -0.000025967 0.000035129 -0.000027442 171.56269999999995 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000142858 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.56269999999995 0 1 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30359.inp" -scrdir="/scratch/" chk=000142858-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000468 0.000125 0.013227 0.004965 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.855531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.4358238747 142 328 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.158701 0.000000 4.947856 2.273292 0.000000 2.824983 1.430489 3.641828 0.000000 1.820889 2.506667 4.713143 1.418730 0.000000 4.129644 2.451928 4.311631 1.419759 2.434018 0.000000 3.282560 1.409111 2.304411 2.552479 3.248029 3.650935 0.000000 4.293962 1.406715 1.341476 2.520013 3.692042 3.085590 2.256993 0.000000 2.772226 3.791492 6.016030 2.465251 1.408454 2.820752 4.600176 4.891527 0.000000 4.633810 3.753561 5.702485 2.462677 2.814180 1.409444 4.896746 4.444119 2.445827 0.000000 4.097564 4.276684 6.431406 2.846956 2.439316 2.444089 5.282437 5.195447 1.412657 1.413386 0.000000 4.423944 2.234556 1.408559 3.633815 4.489229 4.560682 1.393319 2.188299 5.860575 5.916658 6.465686 0.000000 4.989721 2.642251 3.995892 2.165471 3.421117 1.094972 3.797391 2.861706 3.915361 2.181608 3.440907 4.435100 0.000000 2.989532 2.188564 3.370722 2.875556 3.193487 4.027961 1.085271 3.292331 4.455336 5.095044 5.269369 2.268778 4.347345 0.000000 4.831296 2.189307 2.168292 2.826071 4.001786 3.017746 3.295022 1.087360 5.008242 4.249920 5.108812 3.248832 2.689658 4.283848 0.000000 2.871168 4.671059 6.867714 3.448570 2.167312 3.914360 5.326397 5.804921 1.093701 3.442621 2.184963 6.613539 5.008907 5.043104 5.956204 0.000000 5.728288 4.622348 6.382633 3.449700 3.908710 2.171399 5.781919 5.134140 3.439994 1.094550 2.181011 6.707897 2.510791 6.026993 4.805499 4.352543 0.000000 4.943957 5.371247 7.516378 3.941505 3.428893 3.439538 6.358299 6.265882 2.172411 2.183883 1.094575 7.557156 4.352041 6.288718 6.116345 2.512743 2.522325 0.000000 5.150877 3.298620 2.179349 4.668565 5.434198 5.604788 2.235457 3.219012 6.813109 6.952762 7.474433 1.087217 5.446420 2.794040 4.241142 7.506579 7.736681 8.559779 0.000000 C9H7ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,10,9,6,12,7,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s1s4;s4;s2;s2s3;s5;s6;s9s10;s3s7;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.3517144 0.6540069 0.4661687 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= 4095 NPrTT= 20775 LenC2= 3837 LenP2D= 13383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.54D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -915.834319626540 -915.801249049775 0.033070576764 -915.948588171074 -0.147339121299 -915.970194941951 -0.021606770877 -916.004122972409 -0.033928030458 -916.005400085597 -0.001277113189 -916.005561000198 -0.000160914601 -916.005578231469 -0.000017231270 -916.005580122010 -0.000001890541 -916.005627773531 -0.000047651522 -916.005627857931 -0.000000084400 -916.005627837442 0.000000020490 -916.005627995448 -0.000000158006 -916.005628008384 -0.000000012937 -916.005628009034 -0.000000000649 -916.005628009117 -0.000000000083 -916.005628009128 -0.000000000011 -916.005628009129 0.000000000000 -916.005628009 18 9.125002629212e+02 -3.587513481514e+03 1.041571766709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 3.28D+02 9.42D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 6.79D+01 1.87D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 5.27D-01 1.07D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 4.92D-04 2.97D-03. 48 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 1.11D-07 3.09D-05. 10 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 9.93D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 1.38D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.526 9.106 119.239 -0.039 6.351 60.294 300.298 15.029 244.623 -4.780 18.918 102.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT650S 2017-07-17T17:02:07.000+02:00 -100.72102 -14.07343 -13.99014 -9.99050 -9.98610 -9.95488 -9.94085 -9.93951 -9.93732 -9.93667 -9.93587 -9.91796 -9.19997 -7.02593 -7.01204 -7.01141 -0.94609 -0.84587 -0.80698 -0.77983 -0.71141 -0.69104 -0.67677 -0.60012 -0.57793 -0.54019 -0.53411 -0.51027 -0.46755 -0.45091 -0.42669 -0.40731 -0.40433 -0.39846 -0.38811 -0.37017 -0.36477 -0.35259 -0.34104 -0.30873 -0.28545 -0.27562 -0.24646 -0.23287 -0.21551 -0.20995 -0.07368 -0.06839 -0.03513 -0.01951 0.01583 0.06549 0.09254 0.10068 0.11183 0.11776 0.12261 0.12672 0.13647 0.14518 0.15489 0.18417 0.19202 0.20745 0.22037 0.22628 0.24114 0.25875 0.27123 0.28190 0.30616 0.30797 0.31865 0.32835 0.33238 0.33679 0.34772 0.35614 0.35929 0.36682 0.37053 0.37750 0.39660 0.40004 0.40908 0.41547 0.42408 0.43803 0.45219 0.47538 0.48468 0.50912 0.51819 0.57398 0.57717 0.58885 0.59392 0.60427 0.62434 0.62924 0.66500 0.69043 0.70650 0.72705 0.75804 0.79961 0.80883 0.83834 0.87183 0.89339 0.89426 0.91797 0.94750 0.97731 1.02580 1.03195 1.07563 1.11226 1.13464 1.17034 1.18147 1.24925 1.27435 1.39634 1.44045 1.49386 5.86820 5.89366 5.92271 8.81995 22.24031 22.40679 22.47325 22.50217 22.54422 22.61684 22.63254 22.63340 22.74243 31.47677 31.50998 217.72632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H -0.018501 -0.233055 -0.084552 0.557344 -0.306935 -0.339910 -0.191438 -0.224318 -0.208742 -0.218964 -0.226333 -0.312866 0.262811 0.280241 0.268834 0.260337 0.240028 0.241360 0.254661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C C C C C C -0.018501 -0.233055 -0.084552 0.557344 -0.306935 -0.077099 0.088803 0.044517 0.051594 0.021064 0.015027 -0.058205 0.00000 -1.82809937e+00 -3.23203004e-01 4.95208506e-01 1.60526180e+02 9.10582726e+00 1.19239032e+02 -3.90396475e-02 6.35112770e+00 6.02944521e+01 0.0021 0.0031 0.0032 4.0743 5.3630 9.1637 54.4422 89.4256 109.0916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.3884 89.4198 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