Gaussian 16 GINC-SGE72 SINDYJUL Title Card Required ES64L-G16RevC.01 1-May-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Prod_Iso_176_C12_3_cs/Opt_Prod_Iso_176_C12_3_cs.log chk=Opt_Prod_Iso_176 nproc=32 mem=100gb #p m062x 6-311g(d) opt freq guess=read geom=allcheck 1/18=20,19=15,26=3,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=1,11=2,14=-4,25=1,30=1,71=1,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,14=-2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Prod_Iso_176_C12_3_cs.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 4 5 5 5 6 3 9 10 3 4 11 5 6 6 7 8 12 1.3357 1.0856 1.0861 1.4733 1.3678 1.0873 1.5457 1.3559 1.5137 1.0957 1.0979 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 3 3 4 1 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 9 10 10 4 11 11 2 5 5 6 6 7 8 7 8 8 5 12 12 121.1486 121.6668 117.1826 110.4686 121.4376 126.8307 128.5046 126.7694 103.9989 109.6031 99.8588 114.3539 109.1343 110.8272 115.4022 107.3583 111.0819 125.5991 121.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 4 4 11 11 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 8 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 5 2 5 1 5 1 5 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 12 14.0033 -177.3624 -166.5163 2.118 -173.2828 16.0807 18.7277 -151.9089 -3.0838 164.1005 168.3064 49.9605 -70.2837 -20.839 -139.1849 100.5709 -12.0406 151.7966 20.7329 -143.9086 141.6585 -22.983 -96.0643 99.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 199.7677768500 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.40D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.01303 0.01514 0.01743 0.02714 0.02920 0.03452 0.05974 0.07248 0.07904 0.09053 0.15522 0.15647 0.15984 0.16025 0.17164 0.23387 0.24643 0.26487 0.29719 0.32678 0.33996 0.34390 0.35100 0.35253 0.35321 0.35710 0.49188 0.51828 0.60450 -4.15964792e-08 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 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.51973 2.04907 2.05005 2.77965 2.58427 2.05159 2.91648 2.56016 2.85691 2.06669 2.07013 2.05260 2.11383 2.12382 2.04550 1.93069 2.12122 2.20912 2.24174 2.21233 1.81713 1.90892 1.74267 1.99603 1.90542 1.93352 2.01245 1.87540 1.94253 2.18767 2.11835 0.24549 -3.08870 -2.90472 0.04427 -3.03096 0.26942 0.32139 -2.66141 -0.04609 2.87162 2.94336 0.87880 -1.22258 -0.35344 -2.41800 1.76381 -0.21093 2.65232 0.35600 -2.51999 2.46631 -0.40968 -1.68243 1.72476 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00012 0.00011 0.00000 -0.00013 0.00008 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00015 -0.00005 -0.00008 -0.00008 0.00000 0.00006 -0.00023 0.00002 -0.00002 0.00005 -0.00004 0.00003 -0.00003 0.00016 -0.00007 -0.00006 0.00011 -0.00004 0.00014 -0.00001 -0.00044 -0.00031 -0.00051 -0.00038 0.00013 0.00021 0.00050 0.00055 0.00056 0.00036 0.00042 0.00043 0.00012 0.00022 -0.00029 -0.00038 -0.00032 -0.00041 -0.00037 -0.00046 -0.00002 -0.00001 0.00000 0.00006 -0.00009 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00014 0.00014 -0.00003 0.00007 -0.00005 0.00006 0.00002 0.00006 -0.00004 -0.00004 0.00010 -0.00009 -0.00004 0.00017 -0.00009 0.00001 -0.00009 0.00000 -0.00010 0.00006 0.00013 0.00009 0.00016 -0.00013 -0.00020 0.00000 0.00001 0.00011 -0.00008 -0.00007 0.00003 0.00008 0.00023 0.00001 -0.00019 0.00007 -0.00012 0.00000 -0.00020 -0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00013 0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00014 -0.00019 0.00006 -0.00011 0.00007 0.00001 -0.00017 0.00004 0.00003 0.00001 -0.00009 0.00013 -0.00011 0.00012 0.00010 -0.00015 0.00013 -0.00012 0.00014 -0.00011 -0.00038 -0.00018 -0.00042 -0.00022 -0.00001 0.00000 0.00050 0.00056 0.00067 0.00028 0.00035 0.00046 0.00020 0.00045 -0.00028 -0.00056 -0.00025 -0.00054 -0.00038 -0.00066 2.51972 2.04906 2.05004 2.77959 2.58428 2.05159 2.91635 2.56021 2.85686 2.06671 2.07015 2.05259 2.11382 2.12378 2.04555 1.93083 2.12102 2.20918 2.24163 2.21241 1.81713 1.90876 1.74271 1.99606 1.90543 1.93343 2.01258 1.87529 1.94265 2.18778 2.11820 0.24562 -3.08882 -2.90459 0.04416 -3.03134 0.26924 0.32097 -2.66164 -0.04609 2.87163 2.94386 0.87936 -1.22191 -0.35315 -2.41765 1.76427 -0.21073 2.65277 0.35572 -2.52055 2.46605 -0.41022 -1.68281 1.72411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.001160 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.079827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 4 5 5 5 6 3 9 10 3 4 11 5 6 6 7 8 12 1.3334 1.0843 1.0848 1.4709 1.3675 1.0857 1.5433 1.3548 1.5118 1.0936 1.0955 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 9 3 3 4 1 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 9 10 10 4 11 11 2 5 5 6 6 7 8 7 8 8 5 12 12 121.1138 121.6857 117.1988 110.6204 121.5367 126.5731 128.4424 126.7574 104.1137 109.3733 99.8475 114.364 109.1726 110.7826 115.3046 107.4528 111.2987 125.3445 121.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 10 10 4 4 11 11 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 2 5 2 5 1 5 1 5 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 14.0656 -176.9694 -166.4284 2.5366 -173.6613 15.4368 18.4141 -152.4878 -2.6406 164.5319 168.6423 50.3515 -70.0486 -20.2504 -138.5412 101.0587 -12.0856 151.9669 20.3971 -144.3849 141.309 -23.473 -96.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.530802 0.000000 1.335678 1.473306 0.000000 3.625092 1.367818 2.334732 0.000000 2.577795 2.379432 1.545729 2.367747 0.000000 3.643744 2.225746 2.341298 1.355925 1.513664 0.000000 2.931011 3.277372 2.233096 3.224702 1.095714 2.161287 0.000000 2.964725 2.963136 2.169608 2.993644 1.097901 2.218634 1.767424 0.000000 1.085594 2.834602 2.112488 4.112239 3.558243 4.417902 3.956381 3.967390 0.000000 1.086126 3.496669 2.118229 4.444260 2.848749 4.184537 2.907967 3.033085 1.853502 0.000000 2.892202 1.087338 2.241434 2.199167 3.375534 3.263541 4.291580 3.798191 2.822543 3.931675 0.000000 4.555776 3.231822 3.310956 2.176967 2.277016 1.087839 2.500393 2.940391 5.355800 4.998601 4.258619 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 8.0647135 3.7384035 2.6419678 -10.57054 -10.56785 -10.56698 -10.56224 -10.54988 -10.52007 -0.97649 -0.85994 -0.81051 -0.73481 -0.62173 -0.61269 -0.54679 -0.52548 -0.50770 -0.45755 -0.45051 -0.41310 -0.37557 -0.32008 -0.25180 -0.07200 0.03274 0.08168 0.10395 0.10997 0.11896 0.13872 0.14920 0.16175 0.23043 0.25419 0.29719 0.31165 0.33035 0.38628 0.39858 0.40903 0.42609 0.44131 0.45338 0.46379 0.46882 0.48162 0.50982 0.52366 0.56670 0.57991 0.59361 0.61117 0.64342 0.65046 0.66369 0.66447 0.68234 0.70129 0.71419 0.74270 0.75753 0.82191 0.83751 0.87789 0.88121 0.91115 0.97090 1.05167 1.13425 1.22153 1.25189 1.32892 1.33863 1.37024 1.45169 1.48233 1.49389 1.58360 1.60025 1.62444 1.64261 1.69359 1.70870 1.73344 1.78533 1.85249 1.87494 1.91892 1.93971 1.97317 2.06650 2.08242 2.14788 2.15216 2.23933 2.25800 2.30000 2.36659 2.40956 2.45909 2.51201 2.64043 2.65568 2.71929 2.77674 2.81386 2.86629 2.92391 3.01538 3.02273 3.07726 3.18950 3.24157 3.26071 3.30704 3.35791 3.45703 3.51852 3.71160 3.86752 4.08786 4.42688 23.30223 23.60620 23.75914 23.97466 24.25487 24.26913 1-A. 1.9190 -1.8814 -0.1581 2.6921 -36.9855 -34.3095 -37.8156 4.4873 -0.8249 -0.5267 -0.6153 2.0606 -1.4454 4.4873 -0.8249 -0.5267 15.8312 -4.0148 -1.6713 7.8701 -9.6588 3.6077 -0.8028 -2.9097 -1.3185 1.7862 -418.0470 -213.3155 -54.5700 24.7889 -5.4372 13.8357 -6.1731 -1.7081 1.1064 -109.7319 -86.2133 -44.9414 -0.7873 -0.9119 3.2067 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 0.000000 2.525938 0.000000 1.333385 1.470930 0.000000 3.622555 1.367537 2.334657 0.000000 2.573472 2.377530 1.543335 2.368313 0.000000 3.638572 2.221428 2.337851 1.354777 1.511811 0.000000 2.928011 3.270338 2.229472 3.221017 1.093647 2.157535 0.000000 2.958564 2.964375 2.166199 2.994009 1.095468 2.213910 1.764866 0.000000 1.084319 2.828473 2.109001 4.108061 3.552496 4.410916 3.950030 3.961876 0.000000 1.084838 3.490945 2.115271 4.441255 2.844489 4.179844 2.909159 3.023843 1.851474 0.000000 2.887436 1.085655 2.238929 2.195013 3.374298 3.257611 4.284722 3.803172 2.816041 3.926006 0.000000 4.552978 3.225684 3.308543 2.172045 2.274898 1.086190 2.498772 2.932958 5.350702 4.997581 4.249750 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 8.0877461 3.7481862 2.6469309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 7.54977635e-01 -7.40218111e-01 -6.22140509e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 0.001736795 0.000895204 -0.000056748 0.000071744 -0.000749794 -0.000146516 -0.001516386 -0.000499817 0.000824342 -0.000000603 -0.001258833 0.000200534 0.000057088 -0.000965365 -0.000014163 -0.001092043 0.000359736 -0.000158119 -0.000212392 0.001132945 0.000643905 -0.000090307 0.000602675 -0.001486475 0.000847607 -0.000387363 0.000069370 0.000128921 0.000904856 -0.000099013 0.001098865 -0.000576087 -0.000371360 -0.001029289 0.000541845 0.000594242 0.001736795 0.000763255 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -232.015654846975 -232.015655333765 -0.000000486790 -232.015655371730 -0.000000037965 -232.015655379855 -0.000000008125 -232.015655382009 -0.000000002153 -232.015655382804 -0.000000000795 -232.015655382959 -0.000000000155 -232.015655382996 -0.000000000037 -232.015655383001 -0.000000000005 -232.015655383 9 2.311434055072e+02 -9.378378357840e+02 2.746669857952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT597.800S Wed May 1 12:14:09 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.464491 -0.219162 0.023954 -0.078238 -0.545095 -0.180647 0.252387 0.272353 0.237886 0.233678 0.233895 0.233481 0.00000 -10.57011 -10.56723 -10.56645 -10.56156 -10.54955 -10.51892 -0.97744 -0.86083 -0.81121 -0.73523 -0.62220 -0.61319 -0.54759 -0.52627 -0.50829 -0.45778 -0.45004 -0.41355 -0.37613 -0.32044 -0.25140 -0.07204 0.03313 0.08170 0.10405 0.11077 0.11934 0.13894 0.14956 0.16182 0.23059 0.25464 0.29766 0.31225 0.33080 0.38708 0.39932 0.40967 0.42636 0.44252 0.45392 0.46478 0.46930 0.48222 0.51049 0.52412 0.56789 0.58015 0.59421 0.61140 0.64442 0.65108 0.66374 0.66553 0.68299 0.70221 0.71474 0.74328 0.75774 0.82323 0.83825 0.87845 0.88331 0.91240 0.97328 1.05161 1.13536 1.21973 1.25201 1.32711 1.33838 1.37101 1.45290 1.48369 1.49421 1.58495 1.60041 1.62545 1.64478 1.69408 1.70940 1.73446 1.78608 1.85219 1.87543 1.92036 1.94146 1.97514 2.06912 2.08417 2.14984 2.15437 2.24062 2.26006 2.30236 2.36836 2.41169 2.46112 2.51422 2.64119 2.65647 2.71978 2.78033 2.81674 2.86856 2.92534 3.01905 3.02380 3.08188 3.19422 3.24411 3.26395 3.31055 3.36066 3.46034 3.51990 3.71421 3.87072 4.08934 4.43208 23.30247 23.60979 23.76372 23.97749 24.26480 24.27420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.463937 -0.219201 0.023819 -0.079625 -0.546874 -0.180144 0.253447 0.273136 0.238108 0.233876 0.233881 0.233514 0.00000 7.63337124e-01 -7.48039027e-01 -5.74140595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9402 -1.9013 -0.1459 2.7204 -37.0085 -34.3149 -37.7897 4.5148 -0.8256 -0.4930 -0.6375 2.0561 -1.4187 4.5148 -0.8256 -0.4930 15.9109 -4.0526 -1.6184 7.9048 -9.7409 3.5686 -0.7622 -2.9342 -1.2725 1.7740 -417.3587 -212.9722 -54.2253 24.9494 -5.4869 13.9015 -5.9929 -1.6822 1.1082 -109.7078 -86.0033 -44.8094 -0.6463 -0.9015 3.1787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -232.0156554 9.894E-9 1.782E-5 2.4066736,-1.3489619,-1.0577117,-2.9960634,-0.503741,0.1400112 C01 [X(C6H6)] -0.3800218 -0.9898286 0.1461681 -0.000001527 0.000019692 0.000001512 0.000063249 0.000017805 0.000003406 -0.000009668 -0.000039667 -0.000002024 -0.000035175 -0.000002483 -0.000007435 -0.000007679 0.000040183 -0.000006317 -0.000005420 0.000016580 -0.000012301 0.000005903 -0.000005036 0.000003173 -0.000005291 -0.000016572 -0.000000504 0.000006667 0.000002745 0.000003283 0.000007062 0.000004770 0.000001001 -0.000011195 -0.000018527 0.000003658 -0.000006926 -0.000019491 0.000012548 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE72 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Prod_Iso_176_C12_3_cs.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 4 5 5 5 6 3 9 10 3 4 11 5 6 6 7 8 12 1.3334 1.0843 1.0848 1.4709 1.3675 1.0857 1.5433 1.3548 1.5118 1.0936 1.0955 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 9 3 3 4 1 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 9 10 10 4 11 11 2 5 5 6 6 7 8 7 8 8 5 12 12 121.1138 121.6857 117.1988 110.6204 121.5367 126.5731 128.4424 126.7574 104.1137 109.3733 99.8475 114.364 109.1726 110.7826 115.3046 107.4528 111.2987 125.3445 121.3727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 10 10 4 4 11 11 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 8 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 5 2 5 1 5 1 5 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 12 14.0656 -176.9694 -166.4284 2.5366 -173.6613 15.4368 18.4141 -152.4878 -2.6406 164.5319 168.6423 50.3515 -70.0486 -20.2504 -138.5412 101.0587 -12.0856 151.9669 20.3971 -144.3849 141.309 -23.473 -96.3963 98.8217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00259 0.00885 0.01562 0.01785 0.02654 0.03456 0.03877 0.04873 0.05389 0.06555 0.08030 0.10399 0.10488 0.10579 0.10841 0.13611 0.14655 0.21808 0.23364 0.25842 0.29971 0.33595 0.34532 0.36082 0.36285 0.36452 0.36697 0.47201 0.49820 0.62176 Angle between quadratic step and forces= 72.69 degrees. 1 2 0.00045563 0.00000013 0.00000010 0.00000002 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 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.51973 2.04907 2.05005 2.77965 2.58427 2.05159 2.91648 2.56016 2.85691 2.06669 2.07013 2.05260 2.11383 2.12382 2.04550 1.93069 2.12122 2.20912 2.24174 2.21233 1.81713 1.90892 1.74267 1.99603 1.90542 1.93352 2.01245 1.87540 1.94253 2.18767 2.11835 0.24549 -3.08870 -2.90472 0.04427 -3.03096 0.26942 0.32139 -2.66141 -0.04609 2.87162 2.94336 0.87880 -1.22258 -0.35344 -2.41800 1.76381 -0.21093 2.65232 0.35600 -2.51999 2.46631 -0.40968 -1.68243 1.72476 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00017 0.00005 -0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00007 0.00013 -0.00029 0.00015 -0.00020 0.00016 0.00000 -0.00012 0.00009 0.00003 0.00005 -0.00019 0.00025 -0.00019 0.00010 0.00019 -0.00024 0.00018 -0.00022 0.00020 -0.00020 -0.00051 -0.00019 -0.00049 -0.00018 -0.00012 -0.00020 0.00074 0.00090 0.00109 0.00039 0.00055 0.00075 0.00040 0.00057 -0.00047 -0.00071 -0.00046 -0.00071 -0.00069 -0.00093 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00017 0.00005 -0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00007 0.00013 -0.00029 0.00015 -0.00020 0.00016 0.00000 -0.00012 0.00009 0.00003 0.00005 -0.00019 0.00025 -0.00019 0.00010 0.00019 -0.00024 0.00018 -0.00022 0.00020 -0.00020 -0.00051 -0.00019 -0.00049 -0.00018 -0.00012 -0.00020 0.00074 0.00090 0.00109 0.00039 0.00055 0.00075 0.00040 0.00057 -0.00047 -0.00071 -0.00046 -0.00071 -0.00069 -0.00093 2.51971 2.04905 2.05004 2.77964 2.58422 2.05159 2.91631 2.56020 2.85687 2.06672 2.07015 2.05258 2.11380 2.12378 2.04557 1.93082 2.12093 2.20927 2.24154 2.21249 1.81713 1.90881 1.74276 1.99606 1.90547 1.93333 2.01270 1.87521 1.94263 2.18787 2.11812 0.24567 -3.08892 -2.90452 0.04407 -3.03147 0.26923 0.32090 -2.66159 -0.04620 2.87142 2.94411 0.87970 -1.22149 -0.35304 -2.41745 1.76455 -0.21053 2.65290 0.35553 -2.52070 2.46584 -0.41039 -1.68312 1.72383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.001640 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.356806e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 4 5 5 5 6 3 9 10 3 4 11 5 6 6 7 8 12 1.3334 1.0843 1.0848 1.4709 1.3675 1.0857 1.5433 1.3548 1.5118 1.0936 1.0955 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 9 3 3 4 1 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 9 10 10 4 11 11 2 5 5 6 6 7 8 7 8 8 5 12 12 121.1138 121.6857 117.1988 110.6204 121.5367 126.5731 128.4424 126.7574 104.1137 109.3733 99.8475 114.364 109.1726 110.7826 115.3046 107.4528 111.2987 125.3445 121.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 10 10 4 4 11 11 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 2 5 2 5 1 5 1 5 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 14.0656 -176.9694 -166.4284 2.5366 -173.6613 15.4368 18.4141 -152.4878 -2.6406 164.5319 168.6423 50.3515 -70.0486 -20.2504 -138.5412 101.0587 -12.0856 151.9669 20.3971 -144.3849 141.309 -23.473 -96.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 200.0117890986 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 2.525938 0.000000 1.333385 1.470930 0.000000 3.622555 1.367537 2.334657 0.000000 2.573472 2.377530 1.543335 2.368313 0.000000 3.638572 2.221428 2.337851 1.354777 1.511811 0.000000 2.928011 3.270338 2.229472 3.221017 1.093647 2.157535 0.000000 2.958564 2.964375 2.166199 2.994009 1.095468 2.213910 1.764866 0.000000 1.084319 2.828473 2.109001 4.108061 3.552496 4.410916 3.950030 3.961876 0.000000 1.084838 3.490945 2.115271 4.441255 2.844489 4.179844 2.909159 3.023843 1.851474 0.000000 2.887436 1.085655 2.238929 2.195013 3.374298 3.257611 4.284722 3.803172 2.816041 3.926006 0.000000 4.552978 3.225684 3.308543 2.172045 2.274898 1.086190 2.498772 2.932958 5.350702 4.997581 4.249750 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,6,4,5,2,3/CRV:1.3,2.3,3.2,5.3,6.3/rA:12C3C3C3C2CC3HHHHHH/rB:;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 8.0877461 3.7481862 2.6469309 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.015655383001 -232.015655383 1 2.311434048626e+02 -9.378378358262e+02 2.746669864821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 3556 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=62649371. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 1.09D+02 6.30D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 1.38D+01 5.92D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 3.28D-01 9.62D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 2.76D-03 7.18D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 1.11D-05 4.92D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 4.07D-08 3.42D-05. 22 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.49D-10 1.73D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 5.86D-13 1.10D-07. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.89D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.920 -1.757 68.839 -2.761 -2.168 34.366 136.838 -5.597 91.897 -4.894 -4.459 45.642 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT574S Wed May 1 12:14:28 2024 -10.57011 -10.56723 -10.56645 -10.56156 -10.54955 -10.51892 -0.97744 -0.86083 -0.81121 -0.73523 -0.62220 -0.61319 -0.54759 -0.52627 -0.50829 -0.45778 -0.45004 -0.41355 -0.37613 -0.32044 -0.25140 -0.07204 0.03313 0.08170 0.10405 0.11077 0.11934 0.13894 0.14956 0.16182 0.23059 0.25464 0.29766 0.31225 0.33080 0.38708 0.39932 0.40967 0.42636 0.44252 0.45392 0.46478 0.46930 0.48222 0.51049 0.52412 0.56789 0.58015 0.59421 0.61140 0.64442 0.65108 0.66374 0.66553 0.68299 0.70222 0.71474 0.74328 0.75774 0.82323 0.83825 0.87845 0.88331 0.91240 0.97328 1.05161 1.13536 1.21973 1.25201 1.32711 1.33838 1.37101 1.45290 1.48369 1.49421 1.58495 1.60041 1.62545 1.64478 1.69408 1.70940 1.73446 1.78608 1.85219 1.87543 1.92036 1.94146 1.97514 2.06912 2.08417 2.14984 2.15437 2.24062 2.26006 2.30236 2.36836 2.41169 2.46112 2.51422 2.64119 2.65647 2.71978 2.78033 2.81674 2.86856 2.92534 3.01905 3.02380 3.08188 3.19422 3.24411 3.26395 3.31055 3.36066 3.46034 3.51990 3.71421 3.87072 4.08934 4.43208 23.30247 23.60979 23.76372 23.97749 24.26480 24.27420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.463936 -0.219201 0.023819 -0.079624 -0.546874 -0.180144 0.253447 0.273136 0.238108 0.233876 0.233881 0.233514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.008047 0.014680 0.023819 -0.079624 -0.020292 0.053370 0.00000 7.63336683e-01 -7.48038515e-01 -5.74141025e-02 1.00920451e+02 -1.75727645e+00 6.88393773e+01 -2.76108614e+00 -2.16802929e+00 3.43660264e+01 -11.5838 -7.5922 0.0003 0.0003 0.0004 15.1031 132.4187 342.5032 375.1509 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 132.4160 342.5031 375.1506 444.8174 547.6329 660.6211 698.7823 775.7061 840.7604 904.0917 930.2610 950.0166 958.8291 995.0134 1138.6191 1187.7568 1237.1349 1264.6103 1287.2567 1425.5309 1456.5764 1466.1882 1572.0242 1719.9337 3069.5216 3117.3211 3172.8323 3198.3936 3205.2076 3260.4435 2.4775 2.4131 2.3418 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