Gaussian 16 GINC-N7072 ZW519 A-TS-ethane-allene-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 31 31 182 (5D, 7F) def2SVP 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9293,.1519,-.0101;-2.0615,-.6155,.7591;-2.1841,-.0666,-1.0486;-4.1142,-.0727,.1167;-4.4773,.6789,-.5904;-4.294,-1.1093,-.1827;-4.3268,.1462,1.1671;-2.1241,1.1752,.3051;-.2319,.0496,-.0954;.3405,-1.1844,.017;.4762,1.2029,-.2689;1.7959,-1.267,-.3437;-.1785,-2.0265,.4857;1.9394,1.2489,.0915;.0251,2.0884,-.7281;2.5262,-.1359,.413;1.9456,-1.1352,-1.4315;2.2228,-2.2455,-.0784;2.1383,1.947,.9249;2.4631,1.6859,-.7794;2.431,-.3355,1.4928;3.6042,-.1467,.1844; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525110.1.houk_pod_smp.q/Gau-20351.inp" -scrdir="/work/9525110.1.houk_pod_smp.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 A-TS-ethane-allene-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 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 0 0 0 1 0 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 R23 R24 R25 1 1 1 1 1 2 3 4 4 4 4 9 9 10 10 11 11 12 12 12 14 14 14 16 16 2 3 4 8 9 4 4 5 6 7 8 10 11 12 13 14 15 16 17 18 16 19 20 21 22 1.0945 1.0913 2.2 1.0883 1.7026 2.2182 2.2546 1.0939 1.0938 1.0939 2.3565 1.365 1.3644 1.5017 1.0946 1.5076 1.0947 1.5445 1.1059 1.1001 1.538 1.1052 1.1062 1.1022 1.102 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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 8 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 1 1 10 9 9 12 9 9 14 10 10 10 16 16 17 11 11 11 16 16 19 12 12 12 14 14 21 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 3 8 9 8 9 9 5 6 7 3 5 6 7 8 5 6 7 8 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 16 19 20 19 20 20 14 21 22 21 22 22 120.0119 115.7209 96.5182 114.9646 99.9685 104.4409 102.8388 104.1351 103.1766 50.0714 131.4833 89.9718 87.1757 47.5415 87.0306 90.105 131.466 46.9162 114.8127 114.7517 88.1736 114.868 131.4937 88.9334 117.9197 118.2295 123.8507 115.8728 122.1379 121.3358 119.9363 121.547 118.3945 107.4754 111.1584 111.536 109.3042 110.4693 106.9054 113.1341 111.9706 106.4579 110.0238 109.8581 105.0051 112.1181 107.8503 110.717 109.5668 109.7997 106.614 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|calculate D2E/DX2 analytically A52 A53 4 4 1 1 9 9 2 2 -1 -2 173.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6453 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 5 5 6 6 7 7 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 9 9 15 15 15 10 10 10 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 4 4 4 4 4 4 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 18 16 17 18 16 19 20 16 19 20 14 21 22 14 21 22 14 21 22 12 21 22 12 21 22 12 21 22 -142.9138 36.8372 -23.2138 156.5373 95.8165 -84.4324 37.7433 -142.1219 -84.3455 95.7892 156.4604 -23.4048 167.8383 -21.3179 -12.3047 158.5391 160.058 -24.0255 -19.7986 156.1179 49.7554 -69.8144 170.9794 -121.168 119.2622 0.056 9.6175 -115.4032 130.3739 -166.4268 68.5525 -45.6703 -56.9301 63.7786 -179.9295 63.8158 -175.4754 -59.1836 -178.8209 -58.1122 58.1797 28.8363 -90.874 152.3519 154.9029 35.1926 -81.5815 -89.9712 150.3185 33.5445 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 190 A 182 A 298 190 360.3189186615 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 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.06347 0.00031 0.00232 0.00318 0.00370 0.00413 0.00824 0.00894 0.01333 0.01507 0.01737 0.02086 0.02193 0.02281 0.02955 0.03400 0.03889 0.04216 0.04338 0.04375 0.04650 0.04826 0.05378 0.05558 0.05885 0.06418 0.06471 0.07373 0.07723 0.07839 0.08200 0.09199 0.10293 0.11007 0.11526 0.12372 0.16465 0.17048 0.17959 0.20396 0.26203 0.26535 0.27249 0.27282 0.30959 0.31165 0.31681 0.31926 0.32829 0.33581 0.33597 0.33864 0.34147 0.35728 0.36064 0.36113 0.36236 0.36240 0.42708 0.50045 4.718447855e-15 0.00000000e+00 Linear search 1 2 0.00000248 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 R23 R24 R25 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.07081 2.07734 3.74252 2.07081 3.21038 4.15003 4.00914 2.06872 2.06872 2.06865 4.15003 2.60330 2.60330 2.84370 2.06589 2.84370 2.06589 2.89855 2.09628 2.08410 2.89855 2.08410 2.09628 2.08447 2.08093 2.08981 2.05712 1.69725 2.08981 1.60343 1.69725 1.83929 1.83929 1.81832 0.90993 2.36023 1.56548 1.53588 0.88325 1.55295 1.55295 2.35665 0.90993 1.98265 1.98170 1.56548 1.98170 2.36023 1.53588 2.04094 2.04094 2.19827 2.07243 2.11739 2.09326 2.07243 2.11739 2.09326 1.94494 1.91950 1.92777 1.90725 1.91959 1.84198 1.94494 1.92777 1.91950 1.91959 1.90725 1.84198 1.95698 1.89473 1.92401 1.89473 1.92401 1.86665 3.19884 3.04429 -2.54001 0.46179 -0.46178 2.54002 1.64070 -1.64069 0.56801 -2.65216 -1.53151 1.53151 2.65216 -0.56801 3.08544 -0.04100 0.03041 -3.09603 -3.08544 0.04100 -0.03041 3.09603 0.42895 -1.68885 2.56817 -2.72758 1.43780 -0.58836 -0.42895 -2.56817 1.68885 2.72758 0.58836 -1.43780 -0.87431 1.21890 -3.02496 1.25061 -2.93936 -0.90004 -3.01822 -0.92501 1.11432 0.87431 -1.21890 3.02496 3.01822 0.92501 -1.11432 -1.25061 2.93936 0.90004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.07081 2.07734 3.74252 2.07081 3.21037 4.15004 4.00914 2.06872 2.06872 2.06865 4.15004 2.60330 2.60330 2.84370 2.06589 2.84370 2.06589 2.89855 2.09628 2.08410 2.89855 2.08410 2.09628 2.08447 2.08093 2.08981 2.05712 1.69726 2.08981 1.60343 1.69726 1.83929 1.83929 1.81832 0.90993 2.36023 1.56548 1.53588 0.88325 1.55295 1.55295 2.35665 0.90993 1.98265 1.98170 1.56548 1.98170 2.36023 1.53588 2.04094 2.04094 2.19827 2.07243 2.11739 2.09326 2.07243 2.11739 2.09326 1.94494 1.91950 1.92777 1.90725 1.91959 1.84198 1.94494 1.92777 1.91950 1.91959 1.90725 1.84198 1.95698 1.89473 1.92401 1.89473 1.92401 1.86665 3.19884 3.04428 -2.54001 0.46178 -0.46178 2.54001 1.64070 -1.64069 0.56801 -2.65216 -1.53151 1.53151 2.65216 -0.56801 3.08544 -0.04100 0.03041 -3.09603 -3.08544 0.04100 -0.03041 3.09603 0.42895 -1.68885 2.56817 -2.72758 1.43780 -0.58836 -0.42895 -2.56817 1.68885 2.72758 0.58836 -1.43780 -0.87431 1.21890 -3.02496 1.25061 -2.93936 -0.90004 -3.01822 -0.92501 1.11432 0.87431 -1.21890 3.02496 3.01822 0.92501 -1.11432 -1.25061 2.93936 0.90004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000011 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.437190e-13 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 R23 R24 R25 1 1 1 1 1 2 3 4 4 4 4 9 9 10 10 11 11 12 12 12 14 14 14 16 16 2 3 4 8 9 4 4 5 6 7 8 10 11 12 13 14 15 16 17 18 16 19 20 21 22 1.0958 1.0993 1.9805 1.0958 1.6989 2.1961 2.1215 1.0947 1.0947 1.0947 2.1961 1.3776 1.3776 1.5048 1.0932 1.5048 1.0932 1.5338 1.1093 1.1029 1.5338 1.1029 1.1093 1.1031 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 8 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 1 1 10 9 9 12 9 9 14 10 10 10 16 16 17 11 11 11 16 16 19 12 12 12 14 14 21 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 3 8 9 8 9 9 5 6 7 3 5 6 7 8 5 6 7 8 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 16 19 20 19 20 20 14 21 22 21 22 22 119.7371 117.8644 97.2455 119.7371 91.87 97.2455 105.3836 105.3836 104.182 52.1353 135.2311 89.6952 87.9993 50.6066 88.9777 88.9777 135.0261 52.1353 113.5973 113.5432 89.6952 113.5431 135.2311 87.9992 116.9373 116.9373 125.9517 118.7415 121.3176 119.9351 118.7415 121.3176 119.9351 111.4368 109.979 110.4532 109.2774 109.9844 105.5375 111.4368 110.4532 109.979 109.9844 109.2774 105.5375 112.1269 108.56 110.2379 108.56 110.2379 106.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 4 1 9 2 -1 183.28 -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 5 5 6 6 7 7 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 9 9 15 15 15 10 10 10 17 17 17 18 18 18 11 11 11 19 19 19 20 20 4 4 4 4 4 4 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 18 16 17 18 16 19 20 16 19 20 14 21 22 14 21 22 14 21 22 12 21 22 12 21 22 12 21 -145.532 26.4584 -26.4582 145.5323 94.0049 -94.0047 32.5448 -151.9574 -87.7488 87.749 151.9576 -32.5445 176.7829 -2.3489 1.7421 -177.3896 -176.7829 2.3489 -1.7421 177.3896 24.5772 -96.7641 147.1454 -156.2788 82.3799 -33.7105 -24.5772 -147.1454 96.7641 156.2788 33.7105 -82.3799 -50.0942 69.8381 -173.3172 71.6548 -168.413 -51.5682 -172.9314 -52.9991 63.8456 50.0942 -69.8381 173.3172 172.9314 52.9991 -63.8456 -71.6548 168.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0125398397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9293,.1519,-.0102;-2.0615,-.6155,.759;-2.1841,-.0666,-1.0486;-4.1142,-.0727,.1167;-4.4773,.6789,-.5904;-4.294,-1.1093,-.1827;-4.3268,.1462,1.1671;-2.1241,1.1752,.3051;-.2319,.0497,-.0954;.3405,-1.1844,.017;.4761,1.2029,-.2689;1.7959,-1.267,-.3437;-.1785,-2.0265,.4857;1.9394,1.2489,.0915;.0251,2.0884,-.7281;2.5262,-.1359,.413;1.9456,-1.1352,-1.4315;2.2228,-2.2455,-.0784;2.1383,1.947,.9249;2.4631,1.6859,-.7794;2.431,-.3355,1.4928;3.6042,-.1467,.1844; 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4.4750379 0.9892935 0.8419507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,.0228,.1304;-2.0985,-.9208,.6734;-2.0594,.0367,-.9654;-3.9494,.0492,-.0019;-4.1926,.9747,-.5337;-4.2156,-.8571,-.5553;-4.2881,.0412,1.0391;-2.0749,.9562,.6955;-.2766,.0023,.0529;.3291,-1.2316,-.0382;.36,1.2224,-.0093;1.8256,-1.2941,-.1831;-.2564,-2.1547,-.0212;1.8577,1.2506,-.1531;-.2021,2.1593,.0296;2.4967,-.0365,.3832;2.0986,-1.4048,-1.2526;2.2242,-2.1921,.318;2.2785,2.1263,.3689;2.1337,1.3796,-1.2198;2.3942,-.0481,1.4814;3.5752,-.0474,.1613; 0.000000 1.095825 0.000000 1.099280 1.898494 0.000000 1.980456 2.196103 2.121546 0.000000 2.504176 3.071629 2.369914 1.094720 0.000000 2.504176 2.448613 2.369914 1.094720 1.832018 0.000000 2.486533 2.419367 2.997528 1.094682 1.831419 1.831418 0.000000 1.095825 1.877274 1.898494 2.196103 2.448613 3.071629 2.419367 0.000000 1.698858 2.134604 2.053391 3.673530 4.077254 4.077254 4.131070 2.134605 0.000000 2.627613 2.548804 2.858918 4.466306 5.055551 4.589348 4.909072 3.332260 1.377606 0.000000 2.627613 3.332259 2.858921 4.466307 4.589351 5.055553 4.909072 2.548803 1.377606 2.454385 0.000000 4.033191 4.033852 4.180517 5.932031 6.441191 6.068459 6.376064 4.588015 2.481123 1.504819 2.917400 0.000000 2.777256 2.323452 2.990790 4.300737 5.054603 4.200547 4.711771 3.673978 2.158369 1.093224 3.432902 2.258649 0.000000 4.033191 4.588014 4.180518 5.932032 6.068461 6.441192 6.376064 4.033852 2.481122 2.917400 1.504819 2.545136 4.010328 0.000000 2.777256 3.673977 2.990794 4.300739 4.200551 5.054606 4.711770 2.323451 2.158369 3.432902 1.093224 4.010328 4.314596 2.258649 0.000000 4.477818 4.688521 4.752064 6.458200 6.827087 6.827086 6.816822 4.688522 2.793190 2.510842 2.510842 1.533849 3.497091 1.533849 3.497091 0.000000 4.531384 4.643219 4.410160 6.344873 6.764427 6.376174 6.937744 5.175654 3.053856 2.153080 3.386861 1.109303 2.761226 2.884156 4.431686 2.169497 0.000000 4.749948 4.519738 4.996381 6.575654 7.206111 6.634419 6.922190 5.341911 3.337625 2.154218 3.903995 1.102860 2.503890 3.494106 4.990417 2.173767 1.761329 0.000000 4.749948 5.341910 4.996384 6.575655 6.634422 7.206112 6.922190 4.519738 3.337625 3.903995 2.154218 3.494106 4.990417 1.102860 2.503890 2.173767 3.889737 4.319014 0.000000 4.531384 5.175654 4.410161 6.344874 6.376175 6.764429 6.937743 4.643218 3.053855 3.386861 2.153080 2.884156 4.431686 1.109303 2.761227 2.169497 2.784842 3.889736 1.761329 0.000000 4.572525 4.647485 5.082217 6.515490 6.963633 6.963632 6.697486 4.647487 3.029299 2.823935 2.823935 2.155570 3.704198 2.155570 3.704198 1.103053 3.066419 2.445240 2.445240 3.066419 0.000000 5.549339 5.763363 5.746773 7.527055 7.865492 7.865491 7.912621 5.763364 3.853690 3.461102 3.461102 2.175737 4.376615 2.175737 4.376615 1.101179 2.453961 2.539587 2.539587 2.453961 1.771327 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.963,0,.1097;-2.0759,-.9386,.6638;-2.0491,0,-.9862;-3.939,0,-.0223;-4.1938,.916,-.5649;-4.1938,-.916,-.5649;-4.2773,0,1.0188;-2.0759,.9386,.6638;-.2659,0,.0319;.3553,-1.2272,-.0449;.3553,1.2272,-.0449;1.8525,-1.2726,-.1895;-.2185,-2.1573,-.0168;1.8525,1.2726,-.1895;-.2185,2.1573,-.0168;2.5077,0,.3618;2.1267,-1.3924,-1.2576;2.2624,-2.1595,.3221;2.2624,2.1595,.3221;2.1267,1.3924,-1.2576;2.4056,0,1.4601;3.5863,0,.1397; 4.4750396 0.9892903 0.8419484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,.0228,.1304;-2.0985,-.9208,.6734;-2.0594,.0367,-.9654;-3.9494,.0492,-.0019;-4.1926,.9747,-.5337;-4.2156,-.8571,-.5553;-4.2881,.0412,1.0391;-2.0749,.9562,.6955;-.2766,.0023,.0529;.3291,-1.2316,-.0382;.36,1.2224,-.0093;1.8256,-1.2941,-.1831;-.2564,-2.1547,-.0212;1.8577,1.2506,-.1531;-.2021,2.1593,.0296;2.4967,-.0365,.3832;2.0986,-1.4048,-1.2526;2.2242,-2.1921,.318;2.2785,2.1263,.3689;2.1337,1.3796,-1.2198;2.3942,-.0481,1.4814;3.5752,-.0474,.1613; 0.000000 1.095825 0.000000 1.099280 1.898494 0.000000 1.980456 2.196103 2.121546 0.000000 2.504176 3.071629 2.369914 1.094720 0.000000 2.504176 2.448613 2.369914 1.094720 1.832018 0.000000 2.486533 2.419367 2.997528 1.094682 1.831419 1.831418 0.000000 1.095825 1.877274 1.898494 2.196103 2.448613 3.071629 2.419367 0.000000 1.698858 2.134604 2.053391 3.673530 4.077254 4.077254 4.131070 2.134605 0.000000 2.627613 2.548804 2.858918 4.466306 5.055551 4.589348 4.909072 3.332260 1.377606 0.000000 2.627613 3.332259 2.858921 4.466307 4.589351 5.055553 4.909072 2.548803 1.377606 2.454385 0.000000 4.033191 4.033852 4.180517 5.932031 6.441191 6.068459 6.376064 4.588015 2.481123 1.504819 2.917400 0.000000 2.777256 2.323452 2.990790 4.300737 5.054603 4.200547 4.711771 3.673978 2.158369 1.093224 3.432902 2.258649 0.000000 4.033191 4.588014 4.180518 5.932032 6.068461 6.441192 6.376064 4.033852 2.481122 2.917400 1.504819 2.545136 4.010328 0.000000 2.777256 3.673977 2.990794 4.300739 4.200551 5.054606 4.711770 2.323451 2.158369 3.432902 1.093224 4.010328 4.314596 2.258649 0.000000 4.477818 4.688521 4.752064 6.458200 6.827087 6.827086 6.816822 4.688522 2.793190 2.510842 2.510842 1.533849 3.497091 1.533849 3.497091 0.000000 4.531384 4.643219 4.410160 6.344873 6.764427 6.376174 6.937744 5.175654 3.053856 2.153080 3.386861 1.109303 2.761226 2.884156 4.431686 2.169497 0.000000 4.749948 4.519738 4.996381 6.575654 7.206111 6.634419 6.922190 5.341911 3.337625 2.154218 3.903995 1.102860 2.503890 3.494106 4.990417 2.173767 1.761329 0.000000 4.749948 5.341910 4.996384 6.575655 6.634422 7.206112 6.922190 4.519738 3.337625 3.903995 2.154218 3.494106 4.990417 1.102860 2.503890 2.173767 3.889737 4.319014 0.000000 4.531384 5.175654 4.410161 6.344874 6.376175 6.764429 6.937743 4.643218 3.053855 3.386861 2.153080 2.884156 4.431686 1.109303 2.761227 2.169497 2.784842 3.889736 1.761329 0.000000 4.572525 4.647485 5.082217 6.515490 6.963633 6.963632 6.697486 4.647487 3.029299 2.823935 2.823935 2.155570 3.704198 2.155570 3.704198 1.103053 3.066419 2.445240 2.445240 3.066419 0.000000 5.549339 5.763363 5.746773 7.527055 7.865492 7.865491 7.912621 5.763364 3.853690 3.461102 3.461102 2.175737 4.376615 2.175737 4.376615 1.101179 2.453961 2.539587 2.539587 2.453961 1.771327 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.963,0,.1097;-2.0759,-.9386,.6638;-2.0491,0,-.9862;-3.939,0,-.0223;-4.1938,.916,-.5649;-4.1938,-.916,-.5649;-4.2773,0,1.0188;-2.0759,.9386,.6638;-.2659,0,.0319;.3553,-1.2272,-.0449;.3553,1.2272,-.0449;1.8525,-1.2726,-.1895;-.2185,-2.1573,-.0168;1.8525,1.2726,-.1895;-.2185,2.1573,-.0168;2.5077,0,.3618;2.1267,-1.3924,-1.2576;2.2624,-2.1595,.3221;2.2624,2.1595,.3221;2.1267,1.3924,-1.2576;2.4056,0,1.4601;3.5863,0,.1397; 4.4750396 0.9892903 0.8419484 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= 190 190 190 190 190 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 1.0120 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 9.31D+01 4.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 7.23D+00 5.35D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.15D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.72D-03 7.97D-03. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.38D-05 6.37D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.88D-07 6.65D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.22D-09 4.92D-06. 27 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.61D-11 3.44D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.09D-13 3.32D-08. 1 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 8.90D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 493 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.255 1.234 93.976 -1.215 -2.987 65.920 106.620 1.702 103.818 -1.512 -4.258 77.065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H C H H H H C C C C H C H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.05132 0.01581 0.01443 0.42296 -0.00953 -0.01024 -0.00969 0.00735 0.20519 -0.12832 -0.11847 0.03049 0.00939 0.03440 0.01022 -0.04420 -0.00899 -0.00022 -0.01120 -0.01154 0.00020 -0.00217 28.84747 35.33494 32.25755 237.74380 -21.30282 -22.87992 -21.66160 16.42299 115.33567 -72.12607 -66.58916 17.14078 20.99318 19.33695 22.84897 -24.84585 -20.08498 -0.49735 -25.03402 -25.79557 0.44104 -4.84607 10.29350 12.60838 11.51029 84.83290 -7.60137 -8.16413 -7.72940 5.86013 41.15464 -25.73637 -23.76067 6.11626 7.49089 6.89991 8.15308 -8.86562 -7.16682 -0.17747 -8.93276 -9.20450 0.15738 -1.72920 9.62248 11.78647 10.75996 79.30280 -7.10585 -7.63192 -7.22553 5.47812 38.47184 -24.05867 -22.21175 5.71755 7.00257 6.45011 7.62160 -8.28768 -6.69963 -0.16590 -8.35045 -8.60448 0.14712 -1.61648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.070569 0.010745 0.007185 0.953135 0.004052 -0.005827 -0.004465 0.002623 0.054950 0.219085 0.231814 0.002282 0.019960 0.006256 0.025935 -0.008940 -0.002550 -0.005065 -0.003092 -0.006578 0.000155 -0.005198 0.029938 -0.007349 -0.011582 -0.473703 0.001610 0.058009 -0.057055 0.002261 -0.210544 0.288375 0.271150 -0.001091 -0.010085 0.001770 -0.017396 -0.004686 0.000952 0.000797 0.000884 0.002248 0.003101 0.002156 0.040631 -0.003396 0.004397 -0.479432 -0.005662 -0.052182 0.061520 -0.004884 0.155593 -0.507459 -0.502965 -0.001191 -0.009876 -0.008026 -0.008539 0.013626 0.001599 0.004268 0.002208 0.004330 -0.003255 0.003042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.005427 -0.007298 -0.000360 0.122547 -0.022738 0.023180 0.000607 0.014870 -0.011719 -0.081144 0.100756 -0.000371 -0.040037 0.003370 0.037121 -0.019290 0.000884 0.005642 -0.003343 -0.004186 -0.001317 0.000783 0.008989 0.012011 -0.017001 -0.084242 0.022859 0.002045 -0.024299 0.004351 0.013264 -0.302821 0.298948 -0.002771 0.006024 0.005998 -0.005474 -0.012402 0.006713 0.000357 -0.005775 0.002253 -0.005611 0.000069 -0.000368 -0.004893 -0.000551 -0.006779 -0.060782 0.034538 0.025667 0.000247 0.051112 -0.188257 -0.240988 -0.000682 0.018658 -0.002840 0.018363 -0.006330 -0.001401 -0.001269 -0.002912 0.002376 -0.000591 -0.000352 0.9954 0.0529 -0.0796 -0.0469 0.996 0.0754 0.0832 -0.0713 0.994 -0.0716 0.0302 0.0414 -9.605 4.048 5.557 -3.427 1.444 1.983 -3.204 1.35 1.854 1 C 13 -0.2019 0.6335 0.7469 0.5284 0.7126 -0.4616 0.8247 -0.3015 0.4786 -0.0108 -0.0096 0.0204 -5.758 -5.117 10.876 -2.055 -1.826 3.881 -1.921 -1.707 3.628 2 H 1 0.4171 0.786 0.4563 -0.5341 0.6182 -0.5767 0.7354 0.0031 -0.6776 -0.0121 -0.0108 0.0228 -6.452 -5.74 12.191 -2.302 -2.048 4.35 -2.152 -1.915 4.067 3 H 1 0.0978 -0.6035 0.7913 -0.0319 0.7928 0.6086 0.9947 0.0848 -0.0583 -0.4847 -0.4838 0.9685 -65.039 -64.927 129.966 -23.207 -23.168 46.375 -21.695 -21.657 43.352 4 C 13 -0.0179 0.6821 0.731 0.9075 0.318 -0.2744 -0.4196 0.6585 -0.6247 -0.0629 -0.0108 0.0738 -33.579 -5.777 39.356 -11.982 -2.061 14.043 -11.201 -1.927 13.128 5 H 1 0.084 -0.2895 0.9535 0.958 -0.2398 -0.1572 0.2741 0.9267 0.2572 -0.0625 -0.012 0.0745 -33.34 -6.383 39.723 -11.897 -2.278 14.174 -11.121 -2.129 13.25 6 H 1 -0.1015 0.9702 -0.2199 0.9518 0.159 0.2624 -0.2896 0.1827 0.9396 -0.0629 -0.0111 0.074 -33.58 -5.902 39.482 -11.982 -2.106 14.088 -11.201 -1.969 13.17 7 H 1 0.6877 -0.6461 -0.331 0.1336 -0.3355 0.9325 0.7136 0.6856 0.1444 -0.0134 -0.0043 0.0178 -7.172 -2.321 9.492 -2.559 -0.828 3.387 -2.392 -0.774 3.166 8 H 1 0.0491 0.9894 -0.137 0.9932 -0.0629 -0.0984 0.106 0.1313 0.9857 -0.2182 0.0544 0.1638 -29.281 7.297 21.984 -10.448 2.604 7.844 -9.767 2.434 7.333 9 C 13 0.3353 0.2107 0.9183 0.667 0.6353 -0.3893 -0.6654 0.743 0.0725 -0.6612 0.3185 0.3427 -88.73 42.746 45.984 -31.661 15.253 16.408 -29.597 14.259 15.339 10 C 13 -0.3265 0.2643 0.9075 0.6603 -0.6232 0.4191 0.6764 0.736 0.029 -0.6807 0.3264 0.3543 -91.344 43.806 47.538 -32.594 15.631 16.963 -30.469 14.612 15.857 11 C 13 0.4494 0.371 0.8126 -0.1806 0.9286 -0.3241 0.8749 0.0011 -0.4844 -0.003 -8.0E-4 0.0038 -0.407 -0.105 0.512 -0.145 -0.037 0.183 -0.136 -0.035 0.171 12 C 13 0.4859 0.7486 -0.4512 0.342 0.3122 0.8863 0.8043 -0.5849 -0.1043 -0.0473 -0.001 0.0483 -25.246 -0.522 25.768 -9.008 -0.186 9.195 -8.421 -0.174 8.595 13 H 1 -0.3576 0.2845 0.8895 -0.2028 0.9061 -0.3713 0.9116 0.3131 0.2663 -0.0113 0.0022 0.0092 -1.523 0.293 1.23 -0.543 0.104 0.439 -0.508 0.098 0.41 14 C 13 -0.4316 0.7918 -0.4322 -0.2877 0.3332 0.8979 0.855 0.5119 0.084 -0.0477 0.0 0.0476 -25.424 0.016 25.408 -9.072 0.006 9.066 -8.481 0.005 8.475 15 H 1 0.7279 0.6193 0.2943 -0.4836 0.7679 -0.42 -0.4861 0.1634 0.8585 -0.0304 0.0109 0.0194 -4.075 1.466 2.609 -1.454 0.523 0.931 -1.359 0.489 0.87 16 C 13 0.788 -0.1746 -0.5904 0.2052 0.9786 -0.0155 0.5804 -0.109 0.807 -0.0078 0.0012 0.0066 -4.148 0.618 3.53 -1.48 0.221 1.26 -1.384 0.206 1.178 17 H 1 0.8495 -0.5222 -0.0753 0.426 0.5948 0.6817 -0.3112 -0.6112 0.7277 -0.0086 0.0034 0.0052 -4.57 1.805 2.765 -1.631 0.644 0.986 -1.524 0.602 0.922 18 H 1 0.7563 0.4139 0.5067 -0.4441 0.8935 -0.067 -0.4805 -0.1744 0.8595 -0.0088 0.0028 0.006 -4.69 1.474 3.216 -1.674 0.526 1.147 -1.564 0.492 1.073 19 H 1 0.8968 0.3831 -0.2212 -0.4396 0.716 -0.5423 -0.0494 0.5835 0.8106 -0.0089 0.003 0.0059 -4.761 1.611 3.15 -1.699 0.575 1.124 -1.588 0.537 1.051 20 H 1 0.597 0.1177 0.7936 0.2923 0.8893 -0.3518 0.7471 -0.442 -0.4965 -0.0076 0.0029 0.0047 -4.036 1.548 2.488 -1.44 0.552 0.888 -1.346 0.516 0.83 21 H 1 8.47062989e-02 5.44444816e-02 1.90575677e-02 1.27254831e+02 1.23443520e+00 9.39762966e+01 -1.21543562e+00 -2.98743653e+00 6.59196632e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 1 1 6 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.088767614 -0.004316368 -0.004381064 -0.009442973 0.000800952 -0.003684838 -0.007243083 -0.002872372 0.002321227 -0.040699806 -0.002229745 0.002380314 0.001333645 0.000470375 -0.000411794 0.001763363 -0.000368483 -0.000255051 0.001434089 0.000228851 0.000397806 -0.004415698 0.000915224 0.001183678 -0.066897844 0.007152456 0.004308158 0.014261037 -0.009945520 0.002399419 0.018722704 0.010816877 -0.001341450 0.003333047 -0.000033315 0.008368200 -0.001648717 -0.001471984 -0.005695026 0.002160877 -0.000186563 -0.012611800 -0.001982890 0.002081105 0.006313835 0.000940470 -0.001314108 -0.000369346 -0.001328542 -0.000159012 0.000272534 0.000828110 0.000313335 0.000015375 -0.002553970 0.000030461 -0.000511781 0.002906934 0.000096943 0.000985387 0.000030822 -0.000133836 0.000028128 -0.000269188 0.000124728 0.000288089 0.088767614 0.015304079 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.9990 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.01D+02 4.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 7.36D+00 5.55D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.21D-01 1.44D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.83D-03 7.51D-03. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.46D-05 6.68D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.88D-07 6.31D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.26D-09 4.93D-06. 27 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.66D-11 3.23D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.09D-13 3.42D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 8.93D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 494 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9539 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.21D+02 4.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 7.46D+00 5.85D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.22D-01 1.45D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.93D-03 1.05D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.89D-05 8.62D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.98D-07 6.26D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.42D-09 5.03D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.85D-11 3.71D-07. 4 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.19D-13 3.60D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 9.07D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 496 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8768 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.42D+02 5.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 7.41D+00 6.17D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.21D-01 1.51D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 4.93D-03 1.26D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 5.01D-05 1.04D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 3.98D-07 7.33D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.94D-09 5.89D-06. 27 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.95D-11 4.48D-07. 4 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.31D-13 4.26D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 9.70D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9440 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.31D+02 5.31D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 7.07D+00 6.33D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.20D-01 1.59D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 4.39D-03 1.12D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 4.28D-05 9.51D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 3.42D-07 7.52D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.55D-09 5.19D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.74D-11 3.51D-07. 4 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.16D-13 3.24D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 8.70D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 496 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0060 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.20D+02 5.41D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 6.86D+00 5.88D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.21D-01 1.68D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.88D-03 9.98D-03. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.59D-05 8.50D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.96D-07 7.47D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.34D-09 6.23D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.59D-11 3.79D-07. 4 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.05D-13 3.18D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 8.19D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 496 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0456 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.13D+02 5.43D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 6.74D+00 4.47D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.22D-01 1.74D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.80D-03 9.69D-03. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.44D-05 7.70D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.84D-07 7.75D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.13D-09 6.09D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.47D-11 3.89D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 9.64D-14 3.40D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 7.30D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 495 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0660 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 1.09D+02 5.43D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 6.67D+00 3.28D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.22D-01 1.77D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.75D-03 1.10D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.37D-05 9.24D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.74D-07 7.88D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.91D-09 4.80D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.40D-11 3.68D-07. 4 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 8.59D-14 3.23D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 6.58D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 496 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9668 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 5.10D+02 1.42D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 5.79D+01 7.51D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.06D+00 1.85D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.36D-02 1.62D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 1.83D-04 1.56D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.37D-06 9.76D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.18D-08 8.11D-06. 32 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 9.27D-11 8.30D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 6.90D-13 7.18D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 5.12D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 499 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0615 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 9.81D+01 4.61D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 7.23D+00 3.38D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.63D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 4.11D-03 1.07D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.74D-05 9.31D-04. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.95D-07 8.10D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.18D-09 5.30D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.58D-11 4.14D-07. 5 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 8.60D-14 2.76D-08. 3 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 6.12D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 498 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9497 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948347. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 4.71D+02 1.35D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 5.17D+01 8.14D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 1.88D+00 1.95D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.13D-02 1.44D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 1.66D-04 1.41D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.21D-06 9.44D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 9.95D-09 7.33D-06. 32 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 7.87D-11 8.24D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 5.80D-13 6.91D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 4.28D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8678 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 5.45D+02 1.49D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 6.38D+01 8.87D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 1.95D+00 1.73D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.01D-02 1.40D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 1.61D-04 1.23D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.26D-06 1.01D-04. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 9.75D-09 8.31D-06. 30 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 7.76D-11 8.26D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 5.98D-13 6.50D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 4.95D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 497 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9278 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 8.30D+02 1.90D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.28D+02 1.68D+00. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.87D+00 1.68D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.66D-02 1.62D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 2.09D-04 1.37D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.78D-06 1.40D-04. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.34D-08 9.54D-06. 29 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 9.68D-11 7.00D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 6.99D-13 8.95D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 5.27D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9292 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 8.32D+02 1.90D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.29D+02 1.72D+00. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.87D+00 1.84D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.66D-02 1.61D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 2.09D-04 1.32D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.77D-06 1.28D-04. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.32D-08 9.55D-06. 30 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 9.42D-11 6.55D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 6.69D-13 9.00D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 4.97D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.15D-15 Solved reduced A of dimension 497 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9293 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 8.33D+02 1.90D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.29D+02 1.72D+00. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.88D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.66D-02 1.61D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 2.09D-04 1.32D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.77D-06 1.27D-04. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.32D-08 9.52D-06. 30 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 9.42D-11 6.52D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 6.69D-13 9.01D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 4.98D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -312.660084780225 -312.683739656133 -0.023654875908 -312.687941572229 -0.004201916096 -312.707778810252 -0.019837238022 -312.711551144441 -0.003772334189 -312.711772502331 -0.000221357890 -312.711833987666 -0.000061485335 -312.711859634822 -0.000025647157 -312.711864618926 -0.000004984104 -312.711865349964 -0.000000731038 -312.711865603313 -0.000000253349 -312.711865674541 -0.000000071228 -312.711865699955 -0.000000025414 -312.711865707498 -0.000000007543 -312.711865710396 -0.000000002898 -312.711865704749 0.000000005647 -312.711865704452 0.000000000298 -312.711865704463 -0.000000000011 -312.711865704463 -0.000000000001 -312.711865704 19 0.9293 3.088289960755e+02 -1.447691291010e+03 4.632564146658e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148094 LenY= 3221111553 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. 0.9293 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 8.33D+02 1.90D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.29D+02 1.72D+00. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.88D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.66D-02 1.61D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 2.09D-04 1.32D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.77D-06 1.27D-04. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.32D-08 9.52D-06. 30 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 9.42D-11 6.52D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 6.69D-13 9.01D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 4.98D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.19D-15 Solved reduced A of dimension 497 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.269 0.000 101.509 -4.888 0.000 65.414 334.478 0.000 116.385 -7.479 0.000 78.025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H C H H H H C C C C H C H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 -0.00201 0.00000 -0.00000 0.00013 -0.00013 -0.00000 0.00201 -0.00000 -0.01332 0.01332 0.00497 0.00077 -0.00497 -0.00077 0.00000 -0.00529 0.00301 -0.00301 0.00529 -0.00000 -0.00000 0.00000 -4.50045 0.00000 -0.00001 0.29826 -0.29825 -0.00000 4.50044 -0.00001 -7.48535 7.48534 2.79262 1.71285 -2.79263 -1.71285 0.00000 -11.81418 6.72115 -6.72115 11.81418 -0.00000 -0.00000 0.00000 -1.60587 0.00000 -0.00000 0.10643 -0.10642 -0.00000 1.60587 -0.00000 -2.67096 2.67096 0.99648 0.61119 -0.99648 -0.61119 0.00000 -4.21559 2.39827 -2.39827 4.21559 -0.00000 -0.00000 0.00000 -1.50119 0.00000 -0.00000 0.09949 -0.09949 -0.00000 1.50119 -0.00000 -2.49684 2.49684 0.93152 0.57134 -0.93152 -0.57134 0.00000 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-0.001297 -0.000000 -0.000693 -0.000000 0.000000 -0.000355 0.000355 -0.000000 0.000693 0.000000 0.068164 -0.068164 0.013517 0.000901 -0.013517 -0.000901 -0.000000 -0.001503 -0.000779 0.000779 0.001503 0.000000 0.000000 0.004499 -0.001192 -0.003247 -0.000461 -0.000025 -0.000025 -0.000072 -0.001192 -0.037241 -0.138715 -0.138715 -0.000474 -0.005250 -0.000474 -0.005250 -0.004867 0.000005 0.000132 0.000132 0.000005 -0.000779 -0.000286 -0.6349 0.7071 -0.3113 -0.4403 0.0 0.8979 0.6349 0.7071 0.3113 -0.0102 0.0 0.0102 -1.371 0.0 1.371 -0.489 0.0 0.489 -0.457 0.0 0.457 1 C 13 0.9132 -0.4068 0.025 0.3429 0.7999 0.4926 -0.2204 -0.4413 0.8699 -0.0034 1.0E-4 0.0033 -1.817 0.056 1.762 -0.649 0.02 0.629 -0.606 0.019 0.588 2 H 1 0.1253 0.7071 0.6959 0.9842 0.0 -0.1772 -0.1253 0.7071 -0.6959 -0.0033 0.0 0.0033 -1.761 0.0 1.761 -0.628 0.0 0.628 -0.587 0.0 0.587 3 H 1 0.7056 0.7071 0.0459 -0.065 0.0 0.9979 -0.7056 0.7071 -0.046 -0.0071 0.0 0.0071 -0.953 0.0 0.953 -0.34 0.0 0.34 -0.318 0.0 0.318 4 C 13 0.6871 -0.5825 0.4343 -0.0142 0.5868 0.8096 0.7264 0.5624 -0.3949 -6.0E-4 -1.0E-4 6.0E-4 -0.308 -0.033 0.341 -0.11 -0.012 0.122 -0.103 -0.011 0.114 5 H 1 0.7264 -0.5624 -0.3949 -0.0142 -0.5868 0.8096 0.6871 0.5825 0.4343 -6.0E-4 1.0E-4 6.0E-4 -0.341 0.033 0.308 -0.122 0.012 0.11 -0.114 0.011 0.103 6 H 1 0.639 0.7071 0.3028 -0.4283 -0.0 0.9036 -0.639 0.7071 -0.3028 -2.0E-4 -0.0 2.0E-4 -0.09 -0.0 0.09 -0.032 -0.0 0.032 -0.03 -0.0 0.03 7 H 1 -0.2204 0.4413 0.8699 -0.3429 0.7999 -0.4926 0.9132 0.4068 0.025 -0.0033 -1.0E-4 0.0034 -1.762 -0.056 1.817 -0.629 -0.02 0.649 -0.588 -0.019 0.606 8 H 1 0.1313 0.7071 0.6948 0.9826 0.0 -0.1857 -0.1313 0.7071 -0.6948 -0.0379 -0.0 0.0379 -5.086 -0.0 5.086 -1.815 -0.0 1.815 -1.696 -0.0 1.696 9 C 13 -0.2003 0.4425 0.8741 0.873 0.4856 -0.0458 -0.4448 0.7539 -0.4836 -0.2074 0.0501 0.1574 -27.835 6.718 21.117 -9.932 2.397 7.535 -9.285 2.241 7.044 10 C 13 0.4448 0.7539 0.4836 0.873 -0.4856 -0.0458 -0.2003 -0.4425 0.8741 -0.1574 -0.0501 0.2074 -21.117 -6.718 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -312.7118657 0.929307 0. 0.008589 6.364E-9 7.337E-8 0.1935085 0.2033359 -312.5085298 -312.5075856 -312.5534742 C01 [X(C8H14)] -0.7300882 0.0098313 -0.054573 0.8554365 -0.0104713 -0.0151976 -0.0089707 0.0092923 0.000882 -0.142674 0.0024863 -0.049434 0.0123286 0.0318729 -0.0102571 -0.0640922 -0.0097746 0.0302224 -0.0116293 0.0255021 0.0404263 0.0754686 -0.0006424 0.0119934 -0.0005803 0.0356494 -0.0002087 0.0067037 -0.0001421 0.0405325 -0.7500074 0.0103497 0.0044544 0.0091494 0.0764143 -0.0003847 0.1063786 -0.0016675 0.1044181 -0.3221838 0.0091492 0.0043779 0.0767411 -0.0328629 0.0516478 -0.0586815 0.0501861 0.0295026 -0.3241439 -0.001872 0.0029288 -0.0679607 -0.028487 -0.0531279 -0.0616481 -0.0500598 0.0270871 -0.3930297 0.0054852 0.0167029 0.0049754 0.0583654 0.0011753 0.0599658 0.0006308 -0.0591825 0.0131322 -0.0321732 -0.0117834 0.0637963 -0.0092444 -0.0311059 -0.0107757 -0.0263811 0.0390926 -0.5701501 0.0128168 0.0665529 0.0088619 0.5103571 0.0055855 0.4023956 0.0013589 -0.0346788 1.0250162 0.0835445 -0.0765617 0.7364273 -0.2657687 -0.0068378 -0.3041618 0.0525386 -0.285675 1.0036856 -0.1136604 -0.0786824 -0.7609841 -0.2434913 0.0095311 -0.32302 -0.043906 -0.2866213 0.19906 -0.1019128 -0.0057644 -0.1364025 0.0217634 -0.0062838 0.2390915 -0.0670262 0.1916247 -0.1438919 -0.1049175 0.0091594 -0.0499739 -0.0397271 -0.00257 -0.0146825 -0.0062998 0.1372024 0.2048731 0.0973889 -0.0033074 0.1260835 0.0143892 0.0022883 0.2437437 0.05684 0.1931861 -0.139928 0.1071927 0.0116672 0.0528249 -0.0438023 -0.0019105 -0.0133608 0.0024344 0.1373136 0.038865 -0.0002993 -0.0169823 -0.0001389 -0.0007939 -0.0010742 -0.0305904 -0.0009029 0.108511 -0.2287888 0.1011229 0.0488602 -0.0665537 0.0572846 -0.0088743 0.0755215 -0.0811113 -0.1465811 -0.0651395 0.0946406 -0.0217929 0.063702 -0.1104007 0.051129 -0.1196214 0.0995053 0.0300005 -0.0691082 -0.0950797 -0.0253486 -0.061831 -0.1028498 -0.0537127 -0.1236075 -0.0996212 0.0264185 -0.2295146 -0.0950574 0.0468173 0.0719234 0.0558151 0.0124317 0.0792301 0.0839252 -0.1443856 0.0652577 -0.001241 0.0339645 -0.0003244 -0.0015682 0.001332 -0.0438418 0.0023112 -0.1508999 -0.2572378 0.0037636 0.0081987 0.003327 0.0494403 -0.0001345 0.045264 -0.000601 0.052142 300.2406408|-2.4439926|101.5342879|-4.8455871|0.4861782|65.4177784 -0.000000004 -0.000000006 0.000000118 0.000000029 0.000000006 0.000000093 -0.000000046 -0.000000002 0.000000076 0.000000002 0.000000005 0.000000164 -0.000000028 0.000000005 0.000000196 -0.000000028 -0.000000020 0.000000175 0.000000053 0.000000006 0.000000213 0.000000031 0.000000002 0.000000099 0.000000099 -0.000000009 -0.000000007 -0.000000047 -0.000000032 -0.000000025 -0.000000056 0.000000031 -0.000000021 -0.000000004 0.000000015 -0.000000098 0.000000012 0.000000014 0.000000000 -0.000000018 -0.000000009 -0.000000107 0.000000016 -0.000000017 -0.000000003 0.000000012 0.000000003 -0.000000122 -0.000000062 0.000000006 -0.000000098 0.000000012 0.000000007 -0.000000119 0.000000011 -0.000000007 -0.000000119 -0.000000059 0.000000001 -0.000000094 0.000000073 0.000000000 -0.000000141 0.000000002 0.000000001 -0.000000178 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,.0228,.1304;-2.0985,-.9208,.6734;-2.0594,.0367,-.9654;-3.9494,.0492,-.0019;-4.1926,.9747,-.5337;-4.2156,-.8571,-.5553;-4.2881,.0412,1.0391;-2.0749,.9562,.6955;-.2766,.0023,.0529;.3291,-1.2316,-.0382;.36,1.2224,-.0093;1.8256,-1.2941,-.1831;-.2564,-2.1547,-.0212;1.8577,1.2506,-.1531;-.2021,2.1593,.0296;2.4967,-.0365,.3832;2.0986,-1.4048,-1.2526;2.2242,-2.1921,.318;2.2785,2.1263,.3689;2.1337,1.3796,-1.2198;2.3942,-.0481,1.4814;3.5752,-.0474,.1613; Gaussian 16 GINC-N7072 ZW519 A-TS-ethane-allene-fo_tight_redo ES64L-G16RevC.02 60 C1[X(C8H14)] 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 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,.0228,.1304;-2.0985,-.9208,.6734;-2.0594,.0367,-.9654;-3.9494,.0492,-.0019;-4.1926,.9747,-.5337;-4.2156,-.8571,-.5553;-4.2881,.0412,1.0391;-2.0749,.9562,.6955;-.2766,.0023,.0529;.3291,-1.2316,-.0382;.36,1.2224,-.0093;1.8256,-1.2941,-.1831;-.2564,-2.1547,-.0212;1.8577,1.2506,-.1531;-.2021,2.1593,.0296;2.4967,-.0365,.3832;2.0986,-1.4048,-1.2526;2.2242,-2.1921,.318;2.2785,2.1263,.3689;2.1337,1.3796,-1.2198;2.3942,-.0481,1.4814;3.5752,-.0474,.1613; A-TS-ethane-allene-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 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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/9525110.1.houk_pod_smp.q/Gau-20352.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 R23 R24 R25 1 1 1 1 1 2 3 4 4 4 4 9 9 10 10 11 11 12 12 12 14 14 14 16 16 2 3 4 8 9 4 4 5 6 7 8 10 11 12 13 14 15 16 17 18 16 19 20 21 22 1.0958 1.0993 1.9805 1.0958 1.6989 2.1961 2.1215 1.0947 1.0947 1.0947 2.1961 1.3776 1.3776 1.5048 1.0932 1.5048 1.0932 1.5338 1.1093 1.1029 1.5338 1.1029 1.1093 1.1031 1.1012 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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 8 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 1 1 10 9 9 12 9 9 14 10 10 10 16 16 17 11 11 11 16 16 19 12 12 12 14 14 21 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 3 8 9 8 9 9 5 6 7 3 5 6 7 8 5 6 7 8 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 16 19 20 19 20 20 14 21 22 21 22 22 119.7371 117.8644 97.2455 119.7371 91.87 97.2455 105.3836 105.3836 104.182 52.1353 135.2311 89.6952 87.9993 50.6066 88.9777 88.9777 135.0261 52.1353 113.5973 113.5432 89.6952 113.5431 135.2311 87.9992 116.9373 116.9373 125.9517 118.7415 121.3176 119.9351 118.7415 121.3176 119.9351 111.4368 109.979 110.4532 109.2774 109.9844 105.5375 111.4368 110.4532 109.979 109.9844 109.2774 105.5375 112.1269 108.56 110.2379 108.56 110.2379 106.9511 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|calculate D2E/DX2 analytically A52 A53 4 4 1 1 9 9 2 2 -1 -2 183.28 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4248 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 5 5 6 6 7 7 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 9 9 15 15 15 10 10 10 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 4 4 4 4 4 4 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 18 16 17 18 16 19 20 16 19 20 14 21 22 14 21 22 14 21 22 12 21 22 12 21 22 12 21 22 -145.532 26.4584 -26.4582 145.5323 94.0049 -94.0047 32.5448 -151.9574 -87.7488 87.749 151.9576 -32.5445 176.7829 -2.3489 1.7421 -177.3896 -176.7829 2.3489 -1.7421 177.3896 24.5772 -96.7641 147.1454 -156.2788 82.3799 -33.7105 -24.5772 -147.1454 96.7641 156.2788 33.7105 -82.3799 -50.0942 69.8381 -173.3172 71.6548 -168.413 -51.5682 -172.9314 -52.9991 63.8456 50.0942 -69.8381 173.3172 172.9314 52.9991 -63.8456 -71.6548 168.413 51.5682 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. -0.06347 0.00031 0.00232 0.00318 0.00370 0.00413 0.00824 0.00894 0.01333 0.01507 0.01737 0.02086 0.02193 0.02281 0.02955 0.03400 0.03889 0.04216 0.04338 0.04375 0.04650 0.04826 0.05378 0.05558 0.05885 0.06418 0.06471 0.07373 0.07723 0.07839 0.08200 0.09199 0.10293 0.11007 0.11526 0.12372 0.16465 0.17048 0.17959 0.20396 0.26203 0.26535 0.27249 0.27282 0.30959 0.31165 0.31681 0.31926 0.32829 0.33581 0.33597 0.33864 0.34147 0.35728 0.36064 0.36113 0.36236 0.36240 0.42708 0.50045 R3 R5 A5 A3 A6 1 0.68801 -0.43426 0.32300 0.26943 0.26881 A1 A4 A27 A2 R6 Angle between quadratic step and forces= 77.67 degrees. 1 2 0.00000249 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 R23 R24 R25 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.07081 2.07734 3.74252 2.07081 3.21038 4.15003 4.00914 2.06872 2.06872 2.06865 4.15003 2.60330 2.60330 2.84370 2.06589 2.84370 2.06589 2.89855 2.09628 2.08410 2.89855 2.08410 2.09628 2.08447 2.08093 2.08981 2.05712 1.69725 2.08981 1.60343 1.69725 1.83929 1.83929 1.81832 0.90993 2.36023 1.56548 1.53588 0.88325 1.55295 1.55295 2.35665 0.90993 1.98265 1.98170 1.56548 1.98170 2.36023 1.53588 2.04094 2.04094 2.19827 2.07243 2.11739 2.09326 2.07243 2.11739 2.09326 1.94494 1.91950 1.92777 1.90725 1.91959 1.84198 1.94494 1.92777 1.91950 1.91959 1.90725 1.84198 1.95698 1.89473 1.92401 1.89473 1.92401 1.86665 3.19884 3.04429 -2.54001 0.46179 -0.46178 2.54002 1.64070 -1.64069 0.56801 -2.65216 -1.53151 1.53151 2.65216 -0.56801 3.08544 -0.04100 0.03041 -3.09603 -3.08544 0.04100 -0.03041 3.09603 0.42895 -1.68885 2.56817 -2.72758 1.43780 -0.58836 -0.42895 -2.56817 1.68885 2.72758 0.58836 -1.43780 -0.87431 1.21890 -3.02496 1.25061 -2.93936 -0.90004 -3.01822 -0.92501 1.11432 0.87431 -1.21890 3.02496 3.01822 0.92501 -1.11432 -1.25061 2.93936 0.90004 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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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.07081 2.07734 3.74252 2.07081 3.21037 4.15004 4.00914 2.06872 2.06872 2.06865 4.15004 2.60330 2.60330 2.84370 2.06589 2.84370 2.06589 2.89855 2.09628 2.08410 2.89855 2.08410 2.09628 2.08447 2.08093 2.08981 2.05712 1.69726 2.08981 1.60343 1.69726 1.83929 1.83929 1.81832 0.90993 2.36023 1.56548 1.53588 0.88325 1.55295 1.55295 2.35665 0.90993 1.98265 1.98170 1.56548 1.98170 2.36023 1.53588 2.04094 2.04094 2.19827 2.07243 2.11739 2.09326 2.07243 2.11739 2.09326 1.94494 1.91950 1.92777 1.90725 1.91959 1.84198 1.94494 1.92777 1.91950 1.91959 1.90725 1.84198 1.95698 1.89473 1.92401 1.89473 1.92401 1.86665 3.19884 3.04428 -2.54001 0.46178 -0.46178 2.54001 1.64070 -1.64069 0.56801 -2.65216 -1.53151 1.53151 2.65216 -0.56801 3.08544 -0.04100 0.03041 -3.09603 -3.08544 0.04100 -0.03041 3.09603 0.42895 -1.68885 2.56817 -2.72758 1.43780 -0.58836 -0.42895 -2.56817 1.68885 2.72758 0.58836 -1.43780 -0.87431 1.21890 -3.02496 1.25061 -2.93936 -0.90004 -3.01822 -0.92501 1.11432 0.87431 -1.21890 3.02496 3.01822 0.92501 -1.11432 -1.25061 2.93936 0.90004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000011 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.460297e-13 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 R23 R24 R25 1 1 1 1 1 2 3 4 4 4 4 9 9 10 10 11 11 12 12 12 14 14 14 16 16 2 3 4 8 9 4 4 5 6 7 8 10 11 12 13 14 15 16 17 18 16 19 20 21 22 1.0958 1.0993 1.9805 1.0958 1.6989 2.1961 2.1215 1.0947 1.0947 1.0947 2.1961 1.3776 1.3776 1.5048 1.0932 1.5048 1.0932 1.5338 1.1093 1.1029 1.5338 1.1029 1.1093 1.1031 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 8 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 1 1 10 9 9 12 9 9 14 10 10 10 16 16 17 11 11 11 16 16 19 12 12 12 14 14 21 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 3 8 9 8 9 9 5 6 7 3 5 6 7 8 5 6 7 8 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 16 19 20 19 20 20 14 21 22 21 22 22 119.7371 117.8644 97.2455 119.7371 91.87 97.2455 105.3836 105.3836 104.182 52.1353 135.2311 89.6952 87.9993 50.6066 88.9777 88.9777 135.0261 52.1353 113.5973 113.5432 89.6952 113.5431 135.2311 87.9992 116.9373 116.9373 125.9517 118.7415 121.3176 119.9351 118.7415 121.3176 119.9351 111.4368 109.979 110.4532 109.2774 109.9844 105.5375 111.4368 110.4532 109.979 109.9844 109.2774 105.5375 112.1269 108.56 110.2379 108.56 110.2379 106.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 4 1 9 2 -1 183.28 -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 5 5 6 6 7 7 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 9 9 15 15 15 10 10 10 17 17 17 18 18 18 11 11 11 19 19 19 20 20 4 4 4 4 4 4 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 18 16 17 18 16 19 20 16 19 20 14 21 22 14 21 22 14 21 22 12 21 22 12 21 22 12 21 -145.532 26.4584 -26.4582 145.5323 94.0049 -94.0047 32.5448 -151.9574 -87.7488 87.749 151.9576 -32.5445 176.7829 -2.3489 1.7421 -177.3896 -176.7829 2.3489 -1.7421 177.3896 24.5772 -96.7641 147.1454 -156.2788 82.3799 -33.7105 -24.5772 -147.1454 96.7641 156.2788 33.7105 -82.3799 -50.0942 69.8381 -173.3172 71.6548 -168.413 -51.5682 -172.9314 -52.9991 63.8456 50.0942 -69.8381 173.3172 172.9314 52.9991 -63.8456 -71.6548 168.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 190 A 182 A 182 298 190 31 31 362.9066732084 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 -0.0126586437 0.000000 1.095825 0.000000 1.099280 1.898494 0.000000 1.980456 2.196103 2.121546 0.000000 2.504176 3.071629 2.369914 1.094720 0.000000 2.504176 2.448613 2.369914 1.094720 1.832018 0.000000 2.486533 2.419367 2.997528 1.094682 1.831419 1.831418 0.000000 1.095825 1.877274 1.898494 2.196103 2.448613 3.071629 2.419367 0.000000 1.698858 2.134604 2.053391 3.673530 4.077254 4.077254 4.131070 2.134605 0.000000 2.627613 2.548804 2.858918 4.466306 5.055551 4.589348 4.909072 3.332260 1.377606 0.000000 2.627613 3.332259 2.858921 4.466307 4.589351 5.055553 4.909072 2.548803 1.377606 2.454385 0.000000 4.033191 4.033852 4.180517 5.932031 6.441191 6.068459 6.376064 4.588015 2.481123 1.504819 2.917400 0.000000 2.777256 2.323452 2.990790 4.300737 5.054603 4.200547 4.711771 3.673978 2.158369 1.093224 3.432902 2.258649 0.000000 4.033191 4.588014 4.180518 5.932032 6.068461 6.441192 6.376064 4.033852 2.481122 2.917400 1.504819 2.545136 4.010328 0.000000 2.777256 3.673977 2.990794 4.300739 4.200551 5.054606 4.711770 2.323451 2.158369 3.432902 1.093224 4.010328 4.314596 2.258649 0.000000 4.477818 4.688521 4.752064 6.458200 6.827087 6.827086 6.816822 4.688522 2.793190 2.510842 2.510842 1.533849 3.497091 1.533849 3.497091 0.000000 4.531384 4.643219 4.410160 6.344873 6.764427 6.376174 6.937744 5.175654 3.053856 2.153080 3.386861 1.109303 2.761226 2.884156 4.431686 2.169497 0.000000 4.749948 4.519738 4.996381 6.575654 7.206111 6.634419 6.922190 5.341911 3.337625 2.154218 3.903995 1.102860 2.503890 3.494106 4.990417 2.173767 1.761329 0.000000 4.749948 5.341910 4.996384 6.575655 6.634422 7.206112 6.922190 4.519738 3.337625 3.903995 2.154218 3.494106 4.990417 1.102860 2.503890 2.173767 3.889737 4.319014 0.000000 4.531384 5.175654 4.410161 6.344874 6.376175 6.764429 6.937743 4.643218 3.053855 3.386861 2.153080 2.884156 4.431686 1.109303 2.761227 2.169497 2.784842 3.889736 1.761329 0.000000 4.572525 4.647485 5.082217 6.515490 6.963633 6.963632 6.697486 4.647487 3.029299 2.823935 2.823935 2.155570 3.704198 2.155570 3.704198 1.103053 3.066419 2.445240 2.445240 3.066419 0.000000 5.549339 5.763363 5.746773 7.527055 7.865492 7.865491 7.912621 5.763364 3.853690 3.461102 3.461102 2.175737 4.376615 2.175737 4.376615 1.101179 2.453961 2.539587 2.539587 2.453961 1.771327 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.963,0,.1097;-2.0759,-.9386,.6638;-2.0491,0,-.9862;-3.939,0,-.0223;-4.1938,.916,-.5649;-4.1938,-.916,-.5649;-4.2773,0,1.0188;-2.0759,.9386,.6638;-.2659,0,.0319;.3553,-1.2272,-.0449;.3553,1.2272,-.0449;1.8525,-1.2726,-.1895;-.2185,-2.1573,-.0168;1.8525,1.2726,-.1895;-.2185,2.1573,-.0168;2.5077,0,.3618;2.1267,-1.3924,-1.2576;2.2624,-2.1595,.3221;2.2624,2.1595,.3221;2.1267,1.3924,-1.2576;2.4056,0,1.4601;3.5863,0,.1397; 4.4750396 0.9892903 0.8419484 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -312.711865704462 -312.711865704 1 0.9293 3.088289961383e+02 -1.447691290279e+03 4.632564138717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148094 LenY= 3221111553 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. 0.9293 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=569948333. 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= 16653 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= 1.36D-14 1.45D-09 XBig12= 8.33D+02 1.90D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.29D+02 1.72D+00. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.88D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 2.66D-02 1.61D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 2.09D-04 1.32D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.77D-06 1.27D-04. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.32D-08 9.52D-06. 30 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 9.42D-11 6.52D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 6.69D-13 9.01D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 4.98D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.73 Bohr**3. 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