Gaussian 16 GINC-N6033 ZW519 C-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 36 200 (5D, 7F) def2SVP 60 60 60 60 60 60 60 60 C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5104,.3006,.0093;1.4328,1.3415,.0071;.8126,-.9759,-.0166;2.775,.9512,-.0184;1.1479,2.3989,.0308;2.1398,-1.404,-.0365;3.1246,-.4074,-.041;3.5598,1.7119,-.0172;2.4319,-2.459,-.0524;4.1816,-.6885,-.0613;-1.2542,.6798,.0202;-3.195,.7422,-.0266;-1.8,-.7347,.3342;-1.1792,1.4794,.7634;-1.2409,1.0043,-1.0247;-3.2102,-.7224,-.2538;-3.405,1.4525,-.8291;-3.5102,1.0852,.9632;-1.8279,-.8591,1.4282;-.9841,-1.4472,-.0566;-3.9576,-1.3008,.3033;-3.2318,-1.0021,-1.3155; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697236.1.houk_pod_xgold.q/Gau-12472.inp" -scrdir="/work/9697236.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 C-TS-benzyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 16 16 2 3 11 4 5 6 7 8 7 9 10 13 14 15 16 17 18 16 19 20 21 22 1.3908 1.312 1.8049 1.3981 1.0953 1.3947 1.4031 1.093 1.4011 1.0948 1.0939 1.5483 1.0942 1.0942 1.4822 1.0921 1.0939 1.528 1.1014 1.1516 1.097 1.0982 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 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 A32 A33 A34 A35 A36 A37 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 13 13 14 16 16 17 11 11 11 16 16 19 12 12 12 13 13 21 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 13 14 15 14 15 15 17 18 18 16 19 20 19 20 20 13 21 22 21 22 22 125.1236 119.4181 115.45 115.3292 123.3649 121.3045 121.2063 120.6531 119.6723 119.6742 116.7798 123.3577 119.862 120.9051 119.3309 119.7639 98.8546 95.1983 92.5579 123.6434 117.9645 115.5305 121.8763 116.4607 113.9198 103.8844 108.2777 104.2818 111.084 121.8883 106.5684 86.529 116.7492 113.581 115.4149 112.8423 110.0782 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 5 4 5 6 6 13 14 15 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 19 20 16 19 20 16 19 20 13 21 22 13 21 22 12 21 22 12 21 22 12 21 22 -0.3328 -179.9031 -179.2307 1.199 0.6373 179.5741 -168.1185 -42.8651 73.0646 12.8798 138.1332 -105.9371 0.055 -179.726 179.6349 -0.146 -0.6206 179.6287 -0.0932 179.9669 179.6877 -0.2522 0.3592 -179.7012 -179.8809 0.0588 -154.3603 87.4824 -25.7191 103.2935 -14.8638 -128.0653 -56.6684 -174.8258 71.9728 125.9393 -117.2584 12.4943 -86.6175 30.1848 159.9375 -27.3433 -145.4039 86.8199 88.8591 -29.2015 -156.9777 -144.2843 97.655 -30.1212 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|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 210 A 200 A 334 210 476.3604685994 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. saddle point Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.46365 0.00077 0.00150 0.01034 0.01098 0.01788 0.01869 0.01887 0.02042 0.02486 0.02673 0.03183 0.03264 0.03769 0.03851 0.04315 0.04540 0.04807 0.05479 0.05730 0.06006 0.06125 0.06254 0.07189 0.10402 0.10562 0.10758 0.11032 0.11451 0.11815 0.11910 0.12036 0.13522 0.17655 0.18077 0.18686 0.19600 0.23117 0.23901 0.28335 0.29283 0.32234 0.33814 0.34081 0.34410 0.34559 0.35506 0.35553 0.35593 0.35714 0.35996 0.36072 0.36217 0.36386 0.40044 0.42546 0.42851 0.49152 0.51427 0.61456 2.124411758e-13 0.00000000e+00 Linear search 1 2 0.00000928 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 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 D45 D46 D47 D48 D49 D50 2.63273 2.47933 3.61764 2.64270 2.06997 2.62268 2.65093 2.06518 2.64897 2.06634 2.06629 2.90727 2.06429 2.06586 2.84803 2.06951 2.07069 2.89855 2.07903 2.08189 2.07853 2.07836 2.13306 2.05023 2.09990 2.02825 2.14100 2.11393 2.17319 2.11072 2.08721 2.08525 2.01126 2.16451 2.10741 2.10988 2.08593 2.08738 1.76129 1.51030 1.54558 2.13438 2.07749 2.06456 2.09574 2.03291 1.96862 1.72782 1.90388 1.95390 1.96684 2.03455 1.87248 1.62910 2.01891 1.95301 2.01824 1.94961 1.88688 0.00588 -3.13763 -3.13459 0.00508 -0.00617 3.13427 -3.10884 -0.97546 1.09200 0.03385 2.16724 -2.04849 -0.00292 3.13899 3.14057 -0.00071 0.00294 -3.14111 0.00012 -3.13992 3.14140 0.00136 0.00008 3.14012 -3.13914 0.00090 -2.91287 1.31242 -0.75722 1.75047 -0.30742 -2.37706 -1.26434 2.96095 0.89132 2.19180 -1.98663 0.18456 -1.61204 0.49271 2.66391 -0.30786 -2.41316 1.70229 1.70190 -0.40339 -2.57114 -2.40495 1.77294 -0.39480 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 -0.00000 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 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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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.63273 2.47933 3.61764 2.64270 2.06997 2.62268 2.65093 2.06518 2.64897 2.06634 2.06629 2.90727 2.06429 2.06586 2.84804 2.06951 2.07069 2.89855 2.07903 2.08189 2.07853 2.07836 2.13306 2.05023 2.09990 2.02825 2.14100 2.11393 2.17319 2.11072 2.08721 2.08525 2.01126 2.16451 2.10741 2.10988 2.08593 2.08738 1.76129 1.51030 1.54558 2.13438 2.07749 2.06456 2.09574 2.03291 1.96862 1.72782 1.90388 1.95389 1.96684 2.03454 1.87248 1.62911 2.01891 1.95301 2.01824 1.94961 1.88688 0.00588 -3.13763 -3.13459 0.00508 -0.00617 3.13427 -3.10885 -0.97547 1.09199 0.03384 2.16723 -2.04850 -0.00292 3.13899 3.14057 -0.00071 0.00294 -3.14111 0.00012 -3.13992 3.14140 0.00136 0.00008 3.14012 -3.13914 0.00090 -2.91288 1.31240 -0.75723 1.75046 -0.30744 -2.37707 -1.26435 2.96094 0.89130 2.19179 -1.98665 0.18455 -1.61205 0.49270 2.66389 -0.30785 -2.41314 1.70230 1.70192 -0.40338 -2.57112 -2.40493 1.77296 -0.39478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000044 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.355883e-12 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 R21 R22 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 16 16 2 3 11 4 5 6 7 8 7 9 10 13 14 15 16 17 18 16 19 20 21 22 1.3932 1.312 1.9144 1.3985 1.0954 1.3879 1.4028 1.0928 1.4018 1.0935 1.0934 1.5385 1.0924 1.0932 1.5071 1.0951 1.0958 1.5338 1.1002 1.1017 1.0999 1.0998 -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 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 A32 A33 A34 A35 A36 A37 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 13 13 14 16 16 17 11 11 11 16 16 19 12 12 12 13 13 21 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 13 14 15 14 15 15 17 18 18 16 19 20 19 20 20 13 21 22 21 22 22 122.2151 117.4695 120.3154 116.2101 122.6703 121.1195 124.5145 120.9355 119.5883 119.4763 115.2369 124.0173 120.7456 120.887 119.5148 119.5982 100.9146 86.5339 88.5551 122.2911 119.0315 118.2908 120.0771 116.4769 112.7936 98.997 109.084 111.9499 112.6915 116.5709 107.285 93.3408 115.6751 111.8992 115.6367 111.7042 108.1103 -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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 17 17 17 18 18 18 11 11 11 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 5 4 5 6 6 13 14 15 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 19 20 16 19 20 16 19 20 13 21 22 13 21 22 12 21 22 12 21 22 12 21 0.3371 -179.7732 -179.5986 0.2911 -0.3535 179.5803 -178.1236 -55.8895 62.5671 1.9395 124.1736 -117.3698 -0.1672 179.8507 179.9412 -0.0409 0.1683 -179.9725 0.0068 -179.9044 179.989 0.0778 0.0046 179.9157 -179.8596 0.0515 -166.8952 75.196 -43.3853 100.2947 -17.6141 -136.1954 -72.4412 169.65 51.0687 125.5809 -113.8257 10.5745 -92.363 28.2304 152.6306 -17.6391 -138.2637 97.5339 97.5118 -23.1128 -147.3153 -137.7934 101.582 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0125334839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5104,.3006,.0093;1.4328,1.3415,.0071;.8126,-.9759,-.0166;2.775,.9512,-.0184;1.1479,2.3989,.0308;2.1398,-1.404,-.0365;3.1246,-.4074,-.041;3.5598,1.7119,-.0172;2.4319,-2.459,-.0524;4.1816,-.6885,-.0613;-1.2542,.6798,.0202;-3.195,.7422,-.0266;-1.8,-.7347,.3342;-1.1792,1.4794,.7634;-1.2409,1.0043,-1.0247;-3.2102,-.7224,-.2538;-3.405,1.4525,-.8291;-3.5102,1.0852,.9632;-1.8279,-.8591,1.4282;-.9841,-1.4472,-.0566;-3.9576,-1.3007,.3033;-3.2318,-1.0021,-1.3155; 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3.8372483 0.6683882 0.5793133 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 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 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.3900 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575257. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.42D+02 8.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.33D+01 7.04D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.62D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.08D-02 1.69D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.35D-04 1.87D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.21D-06 1.53D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.08D-08 1.21D-05. 38 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 7.76D-11 8.18D-07. 7 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.89D-13 7.23D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 5.05D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 510 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.764 -27.694 117.526 -0.574 0.272 62.948 196.927 -29.076 150.564 -0.909 0.486 77.413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.11382 0.03965 0.36577 -0.01703 -0.00149 0.01439 0.02878 0.00052 0.00260 0.00167 -0.03741 -0.19287 -0.08589 -0.01129 -0.00783 0.01663 0.00524 0.00534 -0.00011 -0.00683 -0.00262 -0.00026 -63.97635 22.28495 205.59955 -9.57200 -3.32922 8.08893 16.17686 1.15488 5.80040 3.73500 -21.02901 -108.41036 -48.27677 -25.22464 -17.48993 9.34503 11.71641 11.93064 -0.23698 -15.25636 -5.86610 -0.58191 -22.82835 7.95182 73.36303 -3.41553 -1.18795 2.88633 5.77230 0.41209 2.06973 1.33274 -7.50368 -38.68351 -17.22635 -9.00078 -6.24084 3.33454 4.18071 4.25715 -0.08456 -5.44385 -2.09317 -0.20764 -21.34021 7.43346 68.58063 -3.19288 -1.11051 2.69818 5.39602 0.38523 1.93481 1.24586 -7.01452 -36.16180 -16.10340 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-0.005836 -0.002727 -0.001466 0.005745 -0.000042 -0.010343 -0.000534 0.000004 0.000170 0.002236 0.000017 -0.000212 -0.000118 0.005929 -0.051999 -0.033084 -0.002898 0.004748 0.000322 -0.009894 0.014102 -0.006440 -0.008109 0.000184 0.001031 0.002029 -0.001502 -0.012169 0.000722 0.000178 0.001209 0.001045 0.000070 0.000011 0.000091 -0.002757 -0.003408 0.056795 0.003143 -0.002087 -0.004405 0.032648 -0.018480 0.006286 0.005272 0.000926 -0.005872 0.9555 -0.2942 -0.0224 0.0131 -0.0335 0.9994 0.2948 0.9552 0.0281 -0.1887 0.0298 0.1589 -25.324 3.996 21.328 -9.036 1.426 7.61 -8.447 1.333 7.114 1 C 13 0.7607 -0.6486 -0.0237 0.5637 0.6421 0.5196 -0.3218 -0.4086 0.8541 -0.0261 0.0117 0.0144 -3.504 1.575 1.929 -1.25 0.562 0.688 -1.169 0.525 0.643 2 C 13 -0.6221 0.7825 0.0269 0.035 -0.0066 0.9994 0.7821 0.6227 -0.0233 -0.3009 -0.1865 0.4875 -40.385 -25.03 65.415 -14.41 -8.931 23.342 -13.471 -8.349 21.82 3 C 13 0.0141 -0.0149 0.9998 0.9365 -0.3502 -0.0184 0.3504 0.9366 0.0091 -0.0316 0.0093 0.0224 -4.245 1.245 3.0 -1.515 0.444 1.07 -1.416 0.415 1.001 4 C 13 0.9423 0.3343 -0.017 0.0246 -0.0186 0.9995 -0.3338 0.9423 0.0258 -0.0046 -9.0E-4 0.0056 -2.48 -0.485 2.965 -0.885 -0.173 1.058 -0.827 -0.162 0.989 5 H 1 -0.0019 -0.0221 0.9998 0.0487 0.9986 0.0221 0.9988 -0.0488 8.0E-4 -0.0649 -0.0099 0.0748 -8.703 -1.328 10.031 -3.105 -0.474 3.579 -2.903 -0.443 3.346 6 C 13 -0.6828 0.7303 0.0208 -0.1158 -0.1363 0.9839 0.7214 0.6694 0.1777 -0.0287 0.0076 0.0211 -3.849 1.024 2.825 -1.373 0.365 1.008 -1.284 0.342 0.942 7 C 13 0.8783 0.4743 -0.061 0.0648 0.0084 0.9979 -0.4738 0.8803 0.0234 -0.0013 -5.0E-4 0.0018 -0.686 -0.266 0.951 -0.245 -0.095 0.34 -0.229 -0.089 0.317 8 H 1 0.0769 0.1061 0.9914 0.5156 0.8468 -0.1307 0.8533 -0.5212 -0.0104 -0.0062 -0.0055 0.0117 -3.332 -2.915 6.248 -1.189 -1.04 2.229 -1.112 -0.972 2.084 9 H 1 0.0719 0.9826 -0.1715 0.0297 0.1698 0.985 0.997 -0.0759 -0.0169 -0.0028 -0.0023 0.005 -1.476 -1.218 2.694 -0.527 -0.435 0.961 -0.492 -0.406 0.899 10 H 1 0.1884 0.8289 0.5268 -0.1606 -0.5032 0.8491 0.9689 -0.2446 0.0384 -0.0574 -0.0547 0.1121 -7.705 -7.338 15.043 -2.749 -2.618 5.368 -2.57 -2.448 5.018 11 C 13 0.9958 0.0608 0.0682 -0.07 0.0276 0.9972 -0.0587 0.9978 -0.0318 -0.5131 0.2529 0.2603 -68.859 33.934 34.924 -24.571 12.109 12.462 -22.969 11.319 11.65 12 C 13 -0.0668 -0.5702 0.8188 0.7586 0.5041 0.4129 -0.6482 0.6487 0.3989 -0.0761 -0.0307 0.1068 -10.215 -4.122 14.337 -3.645 -1.471 5.116 -3.408 -1.375 4.782 13 C 13 0.9491 0.2548 0.1853 -0.0318 -0.5077 0.8609 -0.3135 0.823 0.4738 -0.0089 -1.0E-4 0.009 -4.742 -0.063 4.805 -1.692 -0.022 1.715 -1.582 -0.021 1.603 14 H 1 0.9339 0.2422 -0.2628 -0.0415 0.8039 0.5933 0.355 -0.5432 0.7609 -0.0101 0.0016 0.0085 -5.414 0.875 4.539 -1.932 0.312 1.619 -1.806 0.292 1.514 15 H 1 0.5866 0.7872 0.19 -0.2591 -0.0399 0.965 0.7673 -0.6154 0.1806 -0.017 4.0E-4 0.0166 -2.28 0.048 2.232 -0.814 0.017 0.797 -0.761 0.016 0.745 16 C 13 0.2636 -0.616 0.7424 0.9599 0.244 -0.1383 -0.096 0.749 0.6556 -0.037 0.0047 0.0323 -19.744 2.484 17.259 -7.045 0.887 6.159 -6.586 0.829 5.757 17 H 1 -0.3631 0.2729 0.8909 0.9303 0.1588 0.3305 -0.0512 0.9488 -0.3116 -0.0374 0.0048 0.0326 -19.96 2.569 17.391 -7.122 0.917 6.206 -6.658 0.857 5.801 18 H 1 -0.3007 0.7797 -0.5492 0.7582 0.5448 0.3582 -0.5785 0.3087 0.755 -0.0094 -0.0011 0.0105 -5.039 -0.568 5.608 -1.798 -0.203 2.001 -1.681 -0.19 1.871 19 H 1 -0.0053 0.7873 -0.6165 0.1479 0.6104 0.7782 0.989 -0.087 -0.1197 -0.029 -0.0196 0.0486 -15.481 -10.467 25.948 -5.524 -3.735 9.259 -5.164 -3.491 8.655 20 H 1 0.2203 0.9708 -0.0954 0.0301 0.0909 0.9954 0.975 -0.2222 -0.0092 -0.0076 0.0024 0.0052 -4.031 1.277 2.754 -1.438 0.456 0.983 -1.344 0.426 0.919 21 H 1 -1.00130894e+00 5.08127622e-01 2.82867510e-02 2.26763929e+02 -2.76940757e+01 1.17526445e+02 -5.73948089e-01 2.72146048e-01 6.29481973e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 6 6 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 -0.022675424 0.017517092 0.001109670 0.005485949 -0.003968058 -0.000032967 0.015316483 -0.009003978 -0.000221405 -0.000242369 0.001520109 -0.000032587 -0.000590654 -0.000702866 -0.000000876 -0.000203178 -0.002325202 -0.000231929 -0.000482725 0.000011151 0.000018195 0.000360497 -0.000239671 -0.000050381 -0.000212878 0.000257154 0.000025851 -0.000376602 -0.000234895 0.000041023 0.024983716 -0.007118048 0.000212431 -0.019307034 0.007698825 -0.001557275 0.008138261 -0.004511838 -0.001703333 -0.002324417 0.000334679 -0.000031602 -0.001890889 0.000307484 0.000115356 0.003921747 0.000403602 0.000754747 -0.001404489 0.000010083 -0.000117596 -0.000338956 0.000164455 0.000149193 0.000067926 -0.000224233 -0.000065848 -0.008183370 0.000277231 0.001752342 -0.000076923 -0.000181303 -0.000052783 0.000035331 0.000008225 -0.000080227 0.024983716 0.006141998 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2812 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575257. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.29D+02 8.09D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.61D+01 9.69D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.81D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 9.64D-03 1.40D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.29D-04 2.15D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.34D-06 1.82D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.30D-08 1.52D-05. 40 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 9.11D-11 8.82D-07. 8 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.83D-13 6.71D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.92D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5523 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6606 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575264. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.18D+02 7.47D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.23D+01 9.02D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.91D-01 1.26D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 8.17D-03 1.53D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.09D-04 2.25D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.24D-06 1.74D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.23D-08 1.50D-05. 39 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 9.12D-11 1.04D-06. 9 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 6.02D-13 7.77D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.82D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5495 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6606 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575264. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.19D+02 7.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.26D+01 9.21D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 6.00D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 8.34D-03 1.52D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.10D-04 2.23D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.22D-06 1.71D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.18D-08 1.49D-05. 40 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 8.91D-11 1.01D-06. 9 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.78D-13 7.85D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.64D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 514 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5510 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575257. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.19D+02 7.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.26D+01 9.25D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 6.01D-01 1.25D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 8.31D-03 1.58D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.09D-04 2.22D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.20D-06 1.69D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.14D-08 1.48D-05. 39 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 8.68D-11 9.97D-07. 9 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.68D-13 7.61D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.59D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.35D-15 Solved reduced A of dimension 513 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5508 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575257. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.18D+02 7.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.26D+01 9.27D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 6.02D-01 1.25D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 8.32D-03 1.60D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.09D-04 2.21D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.19D-06 1.68D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.13D-08 1.48D-05. 40 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 8.61D-11 9.93D-07. 9 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.63D-13 7.46D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.55D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 514 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -387.553494623830 -387.593436384792 -0.039941760962 -387.641174014394 -0.047737629602 -387.648793782643 -0.007619768249 -387.649937965789 -0.001144183147 -387.650697749056 -0.000759783267 -387.650958245268 -0.000260496211 -387.651065218897 -0.000106973629 -387.651138123963 -0.000072905067 -387.651161326087 -0.000023202124 -387.651166591656 -0.000005265568 -387.651167496739 -0.000000905083 -387.651167804635 -0.000000307897 -387.651167979225 -0.000000174590 -387.651168035614 -0.000000056389 -387.651168046628 -0.000000011014 -387.651168049740 -0.000000003112 -387.651168050319 -0.000000000578 -387.651168050380 -0.000000000062 -387.651168050396 -0.000000000015 -387.651168050391 0.000000000004 -387.651168050 21 0.5507 3.831109914336e+02 -1.834294675542e+03 5.942921570868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131842 LenY= 3221087301 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. Fock matrices will be formed incrementally for 20 cycles. 0.5507 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575257. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.18D+02 7.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.26D+01 9.27D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 6.02D-01 1.25D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 8.32D-03 1.60D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.09D-04 2.21D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.19D-06 1.68D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.13D-08 1.48D-05. 40 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 8.60D-11 9.93D-07. 9 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.62D-13 7.45D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.54D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.09D-15 Solved reduced A of dimension 514 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.13 Bohr**3. 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AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5693,.1932,.0178;1.429,1.2855,-.0766;1.0112,-1.0383,.1143;2.7973,.9969,-.0702;1.0683,2.3169,-.1538;2.3528,-1.3938,.1266;3.255,-.3253,.0301;3.5211,1.8124,-.1441;2.7121,-2.4234,.207;4.3302,-.5243,.0345;-1.3121,.5462,.0005;-3.2,.8909,.0144;-1.8767,-.8749,.1695;-1.1289,1.2063,.8513;-1.1981,.9554,-1.0068;-3.3413,-.5955,-.1902;-3.4814,1.5842,-.7852;-3.4445,1.2721,1.0123;-1.7494,-1.1905,1.2157;-1.3456,-1.6066,-.46;-4.0902,-1.0946,.4421;-3.5576,-.8465,-1.239; Gaussian 16 GINC-N6033 ZW519 C-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 60 C1[X(C10H12)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5693,.1932,.0178;1.429,1.2855,-.0766;1.0112,-1.0383,.1143;2.7973,.9969,-.0702;1.0683,2.3169,-.1538;2.3528,-1.3938,.1266;3.255,-.3253,.0301;3.5211,1.8124,-.1441;2.7121,-2.4234,.207;4.3302,-.5243,.0345;-1.3121,.5462,.0005;-3.2001,.8909,.0144;-1.8767,-.8749,.1695;-1.1289,1.2063,.8513;-1.1981,.9554,-1.0068;-3.3413,-.5956,-.1902;-3.4814,1.5842,-.7852;-3.4445,1.2721,1.0123;-1.7494,-1.1905,1.2157;-1.3456,-1.6066,-.46;-4.0902,-1.0946,.4421;-3.5576,-.8465,-1.239; C-TS-benzyne-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9697236.1.houk_pod_xgold.q/Gau-12534.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 16 16 2 3 11 4 5 6 7 8 7 9 10 13 14 15 16 17 18 16 19 20 21 22 1.3932 1.312 1.9144 1.3985 1.0954 1.3879 1.4028 1.0928 1.4018 1.0935 1.0934 1.5385 1.0924 1.0932 1.5071 1.0951 1.0958 1.5338 1.1002 1.1017 1.0999 1.0998 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 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 A32 A33 A34 A35 A36 A37 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 13 13 14 16 16 17 11 11 11 16 16 19 12 12 12 13 13 21 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 13 14 15 14 15 15 17 18 18 16 19 20 19 20 20 13 21 22 21 22 22 122.2151 117.4695 120.3154 116.2101 122.6703 121.1195 124.5145 120.9355 119.5883 119.4763 115.2369 124.0173 120.7456 120.887 119.5148 119.5982 100.9146 86.5339 88.5551 122.2911 119.0315 118.2908 120.0771 116.4769 112.7936 98.997 109.084 111.9499 112.6915 116.5709 107.285 93.3408 115.6751 111.8992 115.6367 111.7042 108.1103 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 5 4 5 6 6 13 14 15 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 19 20 16 19 20 16 19 20 13 21 22 13 21 22 12 21 22 12 21 22 12 21 22 0.3371 -179.7732 -179.5986 0.2911 -0.3535 179.5803 -178.1236 -55.8895 62.5671 1.9395 124.1736 -117.3698 -0.1672 179.8507 179.9412 -0.0409 0.1683 -179.9725 0.0068 -179.9044 179.989 0.0778 0.0046 179.9157 -179.8596 0.0515 -166.8952 75.196 -43.3853 100.2947 -17.6141 -136.1954 -72.4412 169.65 51.0687 125.5809 -113.8257 10.5745 -92.363 28.2304 152.6306 -17.6391 -138.2637 97.5339 97.5118 -23.1128 -147.3153 -137.7934 101.582 -22.6204 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|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.46365 0.00077 0.00150 0.01034 0.01098 0.01788 0.01869 0.01887 0.02042 0.02486 0.02673 0.03183 0.03264 0.03769 0.03851 0.04315 0.04540 0.04807 0.05479 0.05730 0.06006 0.06125 0.06254 0.07189 0.10402 0.10562 0.10758 0.11032 0.11451 0.11815 0.11910 0.12036 0.13522 0.17655 0.18077 0.18686 0.19600 0.23117 0.23901 0.28335 0.29283 0.32234 0.33814 0.34081 0.34410 0.34559 0.35506 0.35553 0.35593 0.35714 0.35996 0.36072 0.36217 0.36386 0.40044 0.42546 0.42851 0.49152 0.51427 0.61456 A32 R3 A26 R2 A33 1 -0.45253 0.44402 -0.39836 -0.21629 0.17342 R18 D31 A28 A1 A35 Angle between quadratic step and forces= 81.85 degrees. 1 2 0.00000938 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 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 D45 D46 D47 D48 D49 D50 2.63273 2.47933 3.61764 2.64270 2.06997 2.62268 2.65093 2.06518 2.64897 2.06634 2.06629 2.90727 2.06429 2.06586 2.84803 2.06951 2.07069 2.89855 2.07903 2.08189 2.07853 2.07836 2.13306 2.05023 2.09990 2.02825 2.14100 2.11393 2.17319 2.11072 2.08721 2.08525 2.01126 2.16451 2.10741 2.10988 2.08593 2.08738 1.76129 1.51030 1.54558 2.13438 2.07749 2.06456 2.09574 2.03291 1.96862 1.72782 1.90388 1.95390 1.96684 2.03455 1.87248 1.62910 2.01891 1.95301 2.01824 1.94961 1.88688 0.00588 -3.13763 -3.13459 0.00508 -0.00617 3.13427 -3.10884 -0.97546 1.09200 0.03385 2.16724 -2.04849 -0.00292 3.13899 3.14057 -0.00071 0.00294 -3.14111 0.00012 -3.13992 3.14140 0.00136 0.00008 3.14012 -3.13914 0.00090 -2.91287 1.31242 -0.75722 1.75047 -0.30742 -2.37706 -1.26434 2.96095 0.89132 2.19180 -1.98663 0.18456 -1.61204 0.49271 2.66391 -0.30786 -2.41316 1.70229 1.70190 -0.40339 -2.57114 -2.40495 1.77294 -0.39480 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 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-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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.63273 2.47933 3.61764 2.64270 2.06997 2.62268 2.65093 2.06518 2.64897 2.06634 2.06629 2.90727 2.06429 2.06586 2.84804 2.06951 2.07069 2.89855 2.07903 2.08189 2.07853 2.07836 2.13306 2.05023 2.09990 2.02825 2.14100 2.11393 2.17319 2.11072 2.08721 2.08525 2.01126 2.16451 2.10741 2.10988 2.08593 2.08738 1.76129 1.51030 1.54558 2.13438 2.07749 2.06456 2.09574 2.03291 1.96862 1.72782 1.90388 1.95389 1.96684 2.03454 1.87248 1.62911 2.01891 1.95301 2.01824 1.94961 1.88688 0.00588 -3.13763 -3.13459 0.00508 -0.00617 3.13427 -3.10885 -0.97547 1.09199 0.03384 2.16723 -2.04850 -0.00292 3.13899 3.14057 -0.00071 0.00294 -3.14111 0.00012 -3.13992 3.14140 0.00136 0.00008 3.14012 -3.13914 0.00090 -2.91288 1.31240 -0.75723 1.75046 -0.30744 -2.37707 -1.26435 2.96094 0.89130 2.19179 -1.98665 0.18455 -1.61205 0.49270 2.66389 -0.30785 -2.41314 1.70230 1.70192 -0.40338 -2.57112 -2.40493 1.77296 -0.39478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.445347e-12 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 R21 R22 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 16 16 2 3 11 4 5 6 7 8 7 9 10 13 14 15 16 17 18 16 19 20 21 22 1.3932 1.312 1.9144 1.3985 1.0954 1.3879 1.4028 1.0928 1.4018 1.0935 1.0934 1.5385 1.0924 1.0932 1.5071 1.0951 1.0958 1.5338 1.1002 1.1017 1.0999 1.0998 -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 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 A32 A33 A34 A35 A36 A37 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 13 13 14 16 16 17 11 11 11 16 16 19 12 12 12 13 13 21 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 13 14 15 14 15 15 17 18 18 16 19 20 19 20 20 13 21 22 21 22 22 122.2151 117.4695 120.3154 116.2101 122.6703 121.1195 124.5145 120.9355 119.5883 119.4763 115.2369 124.0173 120.7456 120.887 119.5148 119.5982 100.9146 86.5339 88.5551 122.2911 119.0315 118.2908 120.0771 116.4769 112.7936 98.997 109.084 111.9499 112.6915 116.5709 107.285 93.3408 115.6751 111.8992 115.6367 111.7042 108.1103 -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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 17 17 17 18 18 18 11 11 11 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 5 4 5 6 6 13 14 15 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 19 20 16 19 20 16 19 20 13 21 22 13 21 22 12 21 22 12 21 22 12 21 0.3371 -179.7732 -179.5986 0.2911 -0.3535 179.5803 -178.1236 -55.8895 62.5671 1.9395 124.1736 -117.3698 -0.1672 179.8507 179.9412 -0.0409 0.1683 -179.9725 0.0068 -179.9044 179.989 0.0778 0.0046 179.9157 -179.8596 0.0515 -166.8952 75.196 -43.3853 100.2947 -17.6141 -136.1954 -72.4412 169.65 51.0687 125.5809 -113.8257 10.5745 -92.363 28.2304 152.6306 -17.6391 -138.2637 97.5339 97.5118 -23.1128 -147.3153 -137.7934 101.582 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 36 36 469.2527300711 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123710998 0.000000 1.393179 0.000000 1.312007 2.368791 0.000000 2.370153 1.398459 2.714124 0.000000 2.188230 1.095380 3.366416 2.176909 0.000000 2.389770 2.841319 1.387862 2.439625 3.936691 0.000000 2.735324 2.437326 2.355862 1.402813 3.434678 1.401775 0.000000 3.370600 2.158528 3.806959 1.092847 2.504217 3.423117 2.161231 0.000000 3.387298 3.934771 2.195404 3.432556 5.030145 1.093459 2.174356 4.326578 0.000000 3.828735 3.421227 3.359473 2.162131 4.329901 2.162097 1.093434 2.479241 2.500868 0.000000 1.914373 2.840119 2.814563 4.134719 2.970795 4.148592 4.649670 4.998465 5.005533 5.743089 0.000000 3.833403 4.646708 4.633233 5.998909 4.503374 6.005492 6.568670 6.785901 6.780477 7.662098 1.919169 0.000000 2.673387 3.956697 2.893068 5.040607 4.354896 4.261365 5.162943 6.037913 4.843137 6.218239 1.538459 2.212126 0.000000 2.145983 2.722153 3.187800 4.038380 2.659191 4.405441 4.715868 4.793861 5.323850 5.784840 1.092373 2.255973 2.314245 0.000000 2.180456 2.806363 3.180080 4.103914 2.778055 4.405851 4.748206 4.873344 5.308359 5.816826 1.093207 2.248337 2.279108 1.876258 0.000000 3.994848 5.129057 4.385627 6.342997 5.284733 5.758496 6.605575 7.272807 6.335833 7.675152 2.336147 1.507115 1.533844 3.037505 2.768725 0.000000 4.357496 4.970193 5.279241 6.346495 4.651305 6.613374 7.049110 7.035470 7.443391 8.132533 2.529895 1.095136 3.087710 2.890505 2.378634 2.263860 0.000000 4.273619 4.993664 5.098822 6.340979 4.776680 6.442004 6.957018 7.081613 7.225545 8.039222 2.469329 1.095762 2.788892 2.322105 3.037006 2.223654 1.824777 0.000000 2.954015 4.231142 2.976126 5.206823 4.702829 4.249135 5.215207 6.216481 4.737344 6.228998 2.164264 2.807080 1.100177 2.502510 3.138224 2.205684 3.834402 2.996497 0.000000 2.671050 4.026084 2.491437 4.908546 4.616733 3.750597 4.800761 5.955997 4.192443 5.799140 2.201743 3.146702 1.101688 3.111135 2.623849 2.253470 3.853408 3.854853 1.773237 0.000000 4.852851 6.032887 5.112299 7.216337 6.213198 6.457643 7.396918 8.168666 6.934877 8.449553 3.256545 2.217578 2.241065 3.772428 3.829701 1.099912 3.008890 2.518572 2.467228 2.934142 0.000000 4.437542 5.546370 4.768871 6.719290 5.708158 6.090665 6.949358 7.640436 6.624648 7.996384 2.918524 2.171969 2.193172 3.805496 2.977911 1.099819 2.473885 3.093413 3.068147 2.465261 1.780864 0.000000 C10H12 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 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0298;4.312,-.4648,-.0413;-1.3429,.535,.033;-3.2347,.8545,.0824;-1.8889,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5908,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; 3.8372483 0.6683882 0.5793133 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 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -387.651168050396 -387.651168050 1 0.5507 3.831109912015e+02 -1.834294675978e+03 5.942921577550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131842 LenY= 3221087301 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. Fock matrices will be formed incrementally for 20 cycles. 0.5507 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575257. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.18D+02 7.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.26D+01 9.27D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 6.02D-01 1.25D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 8.32D-03 1.60D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.09D-04 2.21D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.19D-06 1.68D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.13D-08 1.48D-05. 40 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 8.60D-11 9.93D-07. 9 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 5.62D-13 7.45D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.54D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.052 -22.467 114.179 -1.289 -0.322 63.160 185.375 -26.671 144.329 -1.442 -0.623 77.200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.21664 0.05774 0.39171 -0.02458 -0.00200 0.00532 0.03890 0.00044 0.00394 0.00203 -0.03166 -0.22530 -0.08019 -0.01852 -0.01357 0.02340 0.00502 0.00553 0.00071 -0.00006 -0.00293 -0.00063 -121.77013 32.45304 220.17919 -13.81800 -4.46139 2.99032 21.86294 0.98901 8.81181 4.53796 -17.79847 -126.64180 -45.07176 -41.38292 -30.33213 13.15521 11.21932 12.35151 1.59396 -0.13876 -6.54477 -1.41013 -43.45061 11.58005 78.56541 -4.93061 -1.59194 1.06702 7.80124 0.35290 3.14427 1.61926 -6.35094 -45.18894 -16.08272 -14.76645 -10.82326 4.69411 4.00333 4.40732 0.56877 -0.04951 -2.33534 -0.50317 -40.61814 10.82517 73.44387 -4.60919 -1.48816 0.99746 7.29269 0.32990 2.93930 1.51370 -5.93693 -42.24316 -15.03432 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0.001820 -0.003518 -0.002553 0.006349 0.000656 -0.016791 -0.000772 0.000290 -0.003689 -0.000563 0.000053 -0.000180 -0.000182 -0.004685 0.013026 -0.008568 -0.000446 0.001493 -0.000162 -0.010792 0.013481 -0.005473 0.005468 0.000404 -0.000420 -0.005722 0.000065 -0.014866 -0.001577 0.000043 -0.001736 -0.000626 -0.000002 0.000066 -0.000002 -0.000429 0.000255 0.018636 0.005060 -0.005626 -0.001983 0.033808 -0.018467 0.004641 -0.000860 0.000814 -0.005929 0.9823 -0.1864 -0.0189 0.0231 0.0205 0.9995 0.1859 0.9823 -0.0244 -0.3179 0.0681 0.2497 -42.654 9.142 33.513 -15.22 3.262 11.958 -14.228 3.049 11.179 1 C 13 0.8394 -0.5434 -0.0086 0.5428 0.8391 -0.0374 0.0275 0.0267 0.9993 -0.0362 0.0126 0.0236 -4.861 1.692 3.169 -1.734 0.604 1.131 -1.621 0.564 1.057 2 C 13 -0.7018 0.7124 -0.0072 0.0136 0.0234 0.9996 0.7123 0.7014 -0.0261 -0.3971 -0.2308 0.6279 -53.287 -30.968 84.255 -19.014 -11.05 30.064 -17.775 -10.33 28.104 3 C 13 0.0131 0.0216 0.9997 0.9734 -0.2289 -0.0078 0.2287 0.9732 -0.024 -0.0404 0.0095 0.0309 -5.415 1.27 4.145 -1.932 0.453 1.479 -1.806 0.424 1.383 4 C 13 0.8782 0.4762 -0.045 0.0336 0.0323 0.9989 -0.4771 0.8788 -0.0124 -0.0068 -7.0E-4 0.0075 -3.626 -0.356 3.981 -1.294 -0.127 1.421 -1.209 -0.119 1.328 5 H 1 0.0215 0.0215 0.9995 -0.0671 0.9975 -0.02 0.9975 0.0667 -0.0229 -0.0801 -0.0059 0.0859 -10.745 -0.785 11.53 -3.834 -0.28 4.114 -3.584 -0.262 3.846 6 C 13 0.7505 -0.6608 2.0E-4 0.0607 0.0692 0.9958 0.658 0.7473 -0.092 -0.0397 0.0152 0.0244 -5.323 2.045 3.278 -1.899 0.73 1.17 -1.775 0.682 1.093 7 C 13 0.8251 0.5644 -0.0256 0.015 0.0234 0.9996 -0.5647 0.8252 -0.0108 -0.0021 -4.0E-4 0.0025 -1.115 -0.225 1.34 -0.398 -0.08 0.478 -0.372 -0.075 0.447 8 H 1 0.0239 0.0306 0.9992 0.4205 0.9065 -0.0378 0.907 -0.4211 -0.0088 -0.0073 -0.0069 0.0143 -3.918 -3.689 7.607 -1.398 -1.316 2.714 -1.307 -1.231 2.537 9 H 1 -0.0025 1.0 0.002 0.0192 -0.002 0.9998 0.9998 0.0026 -0.0192 -0.0038 -0.0029 0.0066 -2.005 -1.525 3.531 -0.716 -0.544 1.26 -0.669 -0.509 1.178 10 H 1 0.2754 0.726 0.6302 -0.2031 -0.5968 0.7763 0.9396 -0.3418 -0.0169 -0.086 -0.0819 0.168 -11.546 -10.997 22.543 -4.12 -3.924 8.044 -3.851 -3.668 7.52 11 C 13 0.9989 0.0435 -0.0162 0.0133 0.0659 0.9977 -0.0445 0.9969 -0.0652 -0.5389 0.2671 0.2719 -72.322 35.838 36.484 -25.806 12.788 13.018 -24.124 11.954 12.17 12 C 13 -0.1942 0.8937 -0.4045 0.8264 0.3712 0.4233 -0.5285 0.2521 0.8107 -0.0339 0.011 0.0228 -4.543 1.482 3.061 -1.621 0.529 1.092 -1.515 0.494 1.021 13 C 13 0.9857 0.1632 -0.041 0.1235 -0.5358 0.8352 -0.1143 0.8284 0.5483 -0.0078 -0.0016 0.0094 -4.136 -0.88 5.016 -1.476 -0.314 1.79 -1.38 -0.293 1.673 14 H 1 0.9814 0.1891 -0.0328 -0.1039 0.667 0.7377 -0.1614 0.7206 -0.6743 -0.0085 -0.0016 0.0101 -4.544 -0.841 5.385 -1.621 -0.3 1.921 -1.516 -0.28 1.796 15 H 1 0.5668 0.8154 0.1176 -0.1668 -0.0262 0.9857 0.8068 -0.5783 0.1211 -0.0125 0.0021 0.0104 -1.679 0.282 1.397 -0.599 0.101 0.499 -0.56 0.094 0.466 16 C 13 0.3386 -0.644 0.686 0.9406 0.2515 -0.2282 -0.0256 0.7225 0.6909 -0.039 0.0053 0.0338 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