Gaussian 16 GINC-N7011 ZW519 I-TS-ABO-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 272 (5D, 7F) def2SVP 87 87 87 87 C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;15;16;17;18;19;22;25;6;7;9;10;11;12;13;14;20;21;23;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4243,-.1868,-.0494;2.2228,-1.1152,-.9214;1.8474,1.2784,-.2662;1.9403,-.7129,1.2641;3.0088,-.54,.224;1.9662,-2.1779,-.8495;2.4677,-.7866,-1.9367;3.333,.949,-.0094;1.3692,1.9551,.4559;1.5927,1.6304,-1.2754;1.6602,-1.7439,1.508;1.9379,-.0382,2.1264;4.0053,1.109,-.8629;3.7766,1.4308,.8723;-.8639,-.0693,-.2346;-1.4305,-1.3989,-.6677;-1.3493,.0843,1.2066;-1.3229,1.0087,-.9428;-2.8994,-1.081,-.1467;-1.4064,-1.5557,-1.7548;-.9861,-2.2742,-.1663;-2.786,.2379,.7083;-.951,.9736,1.7165;-1.169,-.8056,1.828;-2.5607,1.5003,-.1845;-1.3375,.9887,-2.0378;-3.5971,-.9612,-.99;-3.2816,-1.8961,.487;-3.5873,.3279,1.4604;-2.467,2.4091,.4392;-3.3753,1.6876,-.9025; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542673.1.houk_pod_xgold.q/Gau-27888.inp" -scrdir="/work/9542673.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 I-TS-ABO-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 23 24 25 26 27 28 29 30 31 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 15 15 15 16 16 16 17 17 17 18 18 19 19 19 22 22 25 25 2 3 4 5 15 5 6 7 8 9 10 5 11 12 8 13 14 16 17 18 19 20 21 22 23 24 25 26 22 27 28 25 29 30 31 1.5033 1.5404 1.5061 1.6463 2.2986 1.5035 1.0956 1.0949 1.5432 1.0992 1.0988 1.5011 1.0958 1.0949 1.5417 1.0983 1.0983 1.5089 1.5285 1.369 1.5907 1.0986 1.1023 1.5283 1.0997 1.1004 1.5326 1.0953 1.5759 1.101 1.1009 1.5625 1.1027 1.1062 1.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 3 4 1 1 5 5 6 1 1 1 8 8 9 1 1 5 5 11 1 2 2 4 3 3 3 5 5 13 1 1 1 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 25 16 16 16 22 22 27 17 17 17 19 19 25 18 18 18 22 22 30 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 4 15 4 5 15 15 6 7 6 7 7 8 9 10 9 10 10 11 12 11 12 12 8 4 8 8 5 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 22 27 28 27 28 28 19 25 29 25 29 29 22 30 31 30 31 31 111.094 96.2074 120.9036 111.157 87.8848 102.3262 115.4129 115.8897 118.1242 116.3261 118.3414 113.8445 92.1755 111.9409 111.7324 116.1651 116.3835 107.7809 115.8013 118.0884 116.3921 118.4367 113.823 88.2816 96.4083 111.3499 111.4599 91.6582 115.3956 115.391 112.7761 112.7749 108.2217 110.6028 104.2016 114.5644 103.8829 114.7993 107.5868 94.396 113.6733 114.6947 111.8957 112.4596 109.1442 90.0726 113.7937 113.5291 114.2303 114.7963 109.4351 105.5122 120.483 119.3268 106.1695 110.8561 111.1689 111.7209 109.4084 107.5516 99.2337 97.5823 117.9713 112.1181 112.7074 115.3743 98.0459 118.3027 109.2192 110.7194 113.7715 106.8776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 5 5 1 1 15 15 3 3 -1 -2 190.2109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4048 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 4 4 15 15 2 2 2 4 4 4 5 5 5 15 15 15 2 2 3 3 15 15 3 2 2 2 3 3 3 4 4 4 6 6 7 7 1 1 1 9 9 9 10 10 10 11 11 12 12 1 1 1 2 2 2 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 16 16 17 17 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 16 16 16 27 27 27 28 28 28 17 17 17 19 19 19 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 15 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 6 7 6 7 6 7 8 9 10 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 8 16 17 18 16 17 18 16 17 18 4 8 4 8 5 13 14 5 13 14 5 13 14 2 8 2 8 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 27 28 22 27 28 22 27 28 19 25 29 19 25 29 19 25 29 22 30 31 22 30 31 17 25 29 17 25 29 17 25 29 18 30 31 18 30 31 18 30 31 -178.4152 -38.1571 66.0484 -153.6935 -58.5761 81.6819 -53.0594 -172.4682 66.5356 52.8167 -66.5921 172.4117 -0.0278 -119.4366 119.5672 176.5674 57.1587 -63.8376 -66.0561 153.8995 178.4586 38.4142 62.5267 -77.5177 0.0278 30.5034 141.576 -101.1423 154.5689 -94.3585 22.9232 -84.5781 26.4945 143.7761 -65.2183 178.7302 153.5812 37.5297 0.0297 116.2909 -116.229 115.8324 -127.9064 -0.4263 -115.5944 0.6668 128.1469 65.1894 -178.8474 -153.4123 -37.4492 -0.0278 -118.549 118.488 53.1035 -65.4177 171.6193 -53.3013 -171.8225 65.2145 159.8402 -83.9226 42.6415 48.5619 164.799 -68.6368 -68.6356 47.6015 174.1657 175.7834 59.0983 -66.9599 -68.3389 174.976 48.9178 53.7739 -62.9113 171.0305 -139.795 81.3354 90.6065 -48.2632 -24.4636 -163.3332 -10.4763 111.0449 -129.3778 -128.1807 -6.6596 112.9177 108.5484 -129.9304 -10.3531 54.5116 -59.4714 176.4602 170.8064 56.8235 -67.245 -61.6143 -175.5972 60.3343 -15.1771 103.6354 -133.889 124.2674 -116.9201 5.5555 -29.381 72.7632 -155.053 -150.3467 -48.2024 83.9814 90.672 -167.1838 -34.9999 48.6375 -75.7942 163.8222 -54.5912 -179.0229 60.5936 174.5693 50.1376 -70.246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 285 A 272 A 451 285 812.9740906244 31 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 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00679 0.00095 0.00363 0.00444 0.00599 0.00788 0.00995 0.01151 0.01318 0.01463 0.01795 0.01843 0.02106 0.02503 0.02643 0.02788 0.02903 0.02973 0.03057 0.03427 0.03451 0.03734 0.03792 0.03970 0.03985 0.04035 0.04220 0.04295 0.04305 0.04410 0.04682 0.04712 0.04760 0.04994 0.05092 0.05405 0.05426 0.05575 0.05775 0.06037 0.06352 0.06415 0.06686 0.06869 0.07318 0.07459 0.08223 0.08584 0.08942 0.09632 0.10140 0.10666 0.13833 0.14826 0.16743 0.16883 0.19350 0.20754 0.22072 0.22564 0.22770 0.23334 0.24383 0.26807 0.27548 0.28462 0.29220 0.30302 0.32742 0.33566 0.33634 0.33912 0.33969 0.34196 0.34211 0.34380 0.34494 0.34569 0.34724 0.34735 0.34808 0.35261 0.35338 0.35409 0.35760 0.35899 0.46753 1.201309885e-12 0.00000000e+00 Linear search 1 2 0.00000709 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.84072 2.91092 2.84610 3.11095 4.34502 2.84128 2.07034 2.06903 2.91623 2.07711 2.07636 2.83674 2.07072 2.06903 2.91333 2.07539 2.07549 2.85137 2.88834 2.58703 3.00592 2.07608 2.08301 2.88810 2.07818 2.07936 2.89617 2.06975 2.97809 2.08060 2.08049 2.95275 2.08378 2.09036 2.08234 1.93899 1.67918 2.11022 1.94009 1.53391 1.78573 2.01439 2.02269 2.06165 2.03026 2.06545 1.98697 1.60874 1.95376 1.95012 2.02746 2.03126 1.88114 2.02116 2.06103 2.03142 2.06710 1.98659 1.54080 1.68264 1.94343 1.94534 1.59974 2.01404 2.01396 1.96831 1.96829 1.88882 1.93036 1.81849 1.99972 1.81311 2.00358 1.87774 1.64753 1.98399 2.00179 1.95294 1.96279 1.90492 1.57207 1.98608 1.98145 1.99368 2.00358 1.91000 1.84155 2.10286 2.08267 1.85300 1.93480 1.94027 1.94990 1.90954 1.87713 1.73196 1.70313 2.05900 1.95683 1.96712 2.01364 1.71122 2.06474 1.90625 1.93241 1.98571 1.86538 3.31964 3.20101 -3.11393 -0.66591 1.15269 -2.68248 -1.02256 1.42546 -0.92611 -3.01017 1.16120 0.92187 -1.16219 3.00918 -0.00049 -2.08455 2.08682 3.08169 0.99763 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2.07936 2.89617 2.06975 2.97809 2.08060 2.08049 2.95275 2.08378 2.09036 2.08234 1.93899 1.67919 2.11022 1.94009 1.53391 1.78573 2.01439 2.02269 2.06165 2.03026 2.06545 1.98697 1.60873 1.95376 1.95012 2.02746 2.03126 1.88114 2.02116 2.06103 2.03141 2.06710 1.98659 1.54080 1.68264 1.94343 1.94534 1.59974 2.01404 2.01396 1.96831 1.96829 1.88882 1.93036 1.81849 1.99972 1.81311 2.00358 1.87774 1.64753 1.98399 2.00179 1.95294 1.96279 1.90492 1.57207 1.98608 1.98145 1.99368 2.00358 1.91000 1.84155 2.10286 2.08268 1.85300 1.93480 1.94027 1.94990 1.90954 1.87713 1.73196 1.70313 2.05900 1.95683 1.96712 2.01364 1.71122 2.06474 1.90625 1.93241 1.98571 1.86538 3.31964 3.20101 -3.11393 -0.66591 1.15269 -2.68248 -1.02256 1.42546 -0.92611 -3.01017 1.16120 0.92187 -1.16219 3.00918 -0.00049 -2.08455 2.08682 3.08169 0.99763 -1.11419 -1.15283 2.68605 3.11468 0.67038 1.09149 -1.35281 0.00049 0.53272 2.47122 -1.76503 2.69798 -1.64671 0.40023 -1.47599 0.46251 2.50945 -1.13830 3.11941 2.68048 0.65501 0.00052 2.02966 -2.02857 2.02167 -2.23238 -0.00743 -2.01750 0.01163 2.23659 1.13780 -3.12145 -2.67754 -0.65360 -0.00049 -2.06908 2.06801 0.92683 -1.14176 2.99533 -0.93028 -2.99887 1.13822 2.78951 -1.46495 0.74400 0.84754 2.87626 -1.19797 -1.19792 0.83080 3.03975 3.06812 1.03159 -1.16854 -1.19271 3.05394 0.85381 0.93851 -1.09802 2.98504 -2.43976 1.41960 1.58139 -0.84244 -0.42695 -2.85077 -0.18282 1.93812 -2.25804 -2.23717 -0.11622 1.97080 1.89455 -2.26769 -0.18067 0.95141 -1.03797 3.07983 2.98115 0.99176 -1.17362 -1.07537 -3.06475 1.05304 -0.26491 1.80873 -2.33685 2.16895 -2.04060 0.09701 -0.51281 1.26995 -2.70622 -2.62406 -0.84130 1.46572 1.58251 -2.91792 -0.61089 0.84889 -1.32281 2.85927 -0.95280 -3.12449 1.05758 3.04682 0.87512 -1.22599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.819193e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 15 15 15 16 16 16 17 17 17 18 18 19 19 19 22 22 25 25 2 3 4 5 15 5 6 7 8 9 10 5 11 12 8 13 14 16 17 18 19 20 21 22 23 24 25 26 22 27 28 25 29 30 31 1.5032 1.5404 1.5061 1.6462 2.2993 1.5035 1.0956 1.0949 1.5432 1.0992 1.0988 1.5011 1.0958 1.0949 1.5417 1.0983 1.0983 1.5089 1.5284 1.369 1.5907 1.0986 1.1023 1.5283 1.0997 1.1004 1.5326 1.0953 1.5759 1.101 1.1009 1.5625 1.1027 1.1062 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 3 4 1 1 5 5 6 1 1 1 8 8 9 1 1 5 5 11 1 2 2 4 3 3 3 5 5 13 1 1 1 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 25 16 16 16 22 22 27 17 17 17 19 19 25 18 18 18 22 22 30 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 4 15 4 5 15 15 6 7 6 7 7 8 9 10 9 10 10 11 12 11 12 12 8 4 8 8 5 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 22 27 28 27 28 28 19 25 29 25 29 29 22 30 31 30 31 31 111.0959 96.2102 120.9066 111.1589 87.8867 102.3147 115.416 115.8917 118.1241 116.3253 118.3414 113.8447 92.1737 111.9421 111.7336 116.1649 116.3828 107.7811 115.8037 118.0884 116.3915 118.4361 113.8232 88.2813 96.4083 111.3501 111.4597 91.6582 115.3959 115.3916 112.7759 112.7747 108.2213 110.6015 104.1919 114.5757 103.8833 114.7969 107.5864 94.3968 113.674 114.6941 111.8954 112.4596 109.1438 90.073 113.7941 113.529 114.2296 114.7966 109.4348 105.5129 120.4847 119.3285 106.1691 110.8561 111.1692 111.721 109.4085 107.5515 99.2341 97.5823 117.972 112.1182 112.7075 115.3732 98.0455 118.3007 109.2203 110.719 113.7728 106.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 5 1 15 3 -1 190.2015 -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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 4 4 15 15 2 2 2 4 4 4 5 5 5 15 15 15 2 2 3 3 15 15 3 2 2 2 3 3 3 4 4 4 6 6 7 7 1 1 1 9 9 9 10 10 10 11 11 12 12 1 1 1 2 2 2 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 16 16 17 17 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 16 16 16 27 27 27 28 28 28 17 17 17 19 19 19 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 15 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 6 7 6 7 6 7 8 9 10 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 8 16 17 18 16 17 18 16 17 18 4 8 4 8 5 13 14 5 13 14 5 13 14 2 8 2 8 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 27 28 22 27 28 22 27 28 19 25 29 19 25 29 19 25 29 22 30 31 22 30 31 17 25 29 17 25 29 17 25 29 18 30 31 18 30 31 18 30 -178.4152 -38.1541 66.0443 -153.6945 -58.5881 81.673 -53.062 -172.4701 66.5317 52.8194 -66.5887 172.4131 -0.0279 -119.436 119.5657 176.5679 57.1598 -63.8384 -66.0523 153.8996 178.4583 38.4102 62.5377 -77.5104 0.0279 30.5233 141.591 -101.1282 154.5835 -94.3489 22.932 -84.5673 26.5003 143.7812 -65.2198 178.7289 153.5804 37.5291 0.0298 116.2909 -116.2288 115.833 -127.9059 -0.4256 -115.5945 0.6666 128.1469 65.1911 -178.8456 -153.412 -37.4487 -0.0279 -118.5494 118.4885 53.1035 -65.418 171.6199 -53.3013 -171.8228 65.2151 159.8271 -83.9355 42.6282 48.5602 164.7977 -68.6387 -68.6359 47.6015 174.1651 175.7902 59.1055 -66.9526 -68.3373 174.978 48.9199 53.7728 -62.9119 171.03 -139.788 81.3371 90.6067 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.265272 2.278778 0.000000 5.167688 5.823057 5.931923 5.984201 6.730343 5.697427 6.141483 7.255641 5.938246 5.808415 5.873546 6.419075 7.880856 7.972998 2.972644 2.233709 3.312170 3.008993 1.101007 2.395311 3.036395 2.231612 4.250902 3.723024 2.789576 3.163219 0.000000 5.035788 5.735731 6.079008 5.410631 6.440740 5.423489 6.337790 7.217926 6.038464 6.269344 5.048929 5.777898 7.997399 7.812729 3.115057 2.237662 2.858963 3.783965 1.100949 2.942497 2.416419 2.201993 3.895934 2.729522 3.536435 4.298479 1.776340 0.000000 5.259820 6.443578 5.781278 5.628612 6.767339 6.516615 7.032247 7.102148 5.312630 6.001349 5.642558 5.577596 7.978738 7.469459 3.232339 3.487516 2.265519 3.371372 2.245251 4.317656 4.022918 1.102687 2.726312 2.695993 2.265844 4.211413 2.768810 2.446908 0.000000 4.703684 6.022573 4.515898 5.464258 6.223694 6.508623 6.341398 5.998144 3.863301 4.475472 5.952449 5.314676 6.729102 6.335023 3.027547 4.098814 2.691175 2.275943 3.565252 4.653782 4.949019 2.210902 2.447566 3.734685 1.106170 3.070613 3.831209 4.381849 2.574717 0.000000 5.223503 6.261268 5.277830 6.222581 6.855499 6.594491 6.429675 6.808313 4.942888 4.982928 6.553760 6.355395 7.403985 7.373924 3.136916 3.655718 3.335188 2.162167 2.909160 3.888735 4.684722 2.245858 3.639593 4.305804 1.101926 2.435245 2.659516 3.844878 2.734410 1.773597 0.000000 C13H18 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 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;8;15;16;17;18;19;22;25;6;7;9;10;11;12;13;14;20;21;23;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4246,-.1869,-.0494;2.2232,-1.1151,-.9214;1.8475,1.2784,-.266;1.9406,-.7131,1.2641;3.0091,-.5399,.2241;1.9669,-2.1778,-.8497;2.4681,-.7864,-1.9367;3.3332,.9491,-.0092;1.3692,1.955,.4561;1.5929,1.6304,-1.2752;1.6607,-1.7441,1.5079;1.9381,-.0385,2.1264;4.0055,1.1093,-.8627;3.7767,1.4309,.8725;-.8641,-.0692,-.2348;-1.4308,-1.399,-.6677;-1.3494,.0845,1.2064;-1.3234,1.0086,-.943;-2.8996,-1.0811,-.1465;-1.4068,-1.5558,-1.7548;-.9863,-2.2742,-.1663;-2.7861,.2379,.7084;-.9511,.9737,1.7163;-1.169,-.8054,1.828;-2.5611,1.5002,-.1846;-1.338,.9886,-2.038;-3.5974,-.9614,-.9898;-3.2817,-1.8962,.4873;-3.5874,.328,1.4605;-2.4673,2.4091,.439;-3.3758,1.6875,-.9025; 1.8098264 0.5164778 0.4818217 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= 285 284 284 284 285 MxSgAt= 31 MxSgA2= 31. 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= 285 284 284 284 285 MxSgAt= 31 MxSgA2= 31. 1 0.0003 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643388. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.25D+02 7.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.80D+01 1.27D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 9.33D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.27D-02 1.51D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 1.16D-04 2.05D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 1.32D-06 2.36D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.44D-08 1.07D-05. 40 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 8.89D-11 6.93D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 6.51D-13 9.61D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 7.20D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 697 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.28 Bohr**3. 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-0.009 0.029 11 H 1 -0.1186 0.8489 -0.515 0.8395 0.3627 0.4046 -0.5302 0.3844 0.7557 -1.0E-4 -0.0 1.0E-4 -0.041 -0.023 0.064 -0.015 -0.008 0.023 -0.014 -0.008 0.021 12 H 1 0.6989 -0.5137 -0.4976 0.6582 0.1899 0.7285 0.2798 0.8367 -0.4709 -1.0E-4 -1.0E-4 2.0E-4 -0.05 -0.039 0.089 -0.018 -0.014 0.032 -0.017 -0.013 0.03 13 H 1 0.459 -0.261 0.8492 0.8677 -0.0733 -0.4916 0.1906 0.9625 0.1928 -1.0E-4 -1.0E-4 2.0E-4 -0.052 -0.036 0.088 -0.019 -0.013 0.031 -0.017 -0.012 0.029 14 H 1 0.0151 0.8924 -0.4511 0.0625 0.4494 0.8911 0.9979 -0.0417 -0.0489 -0.0078 -0.0068 0.0147 -1.049 -0.918 1.967 -0.374 -0.328 0.702 -0.35 -0.306 0.656 15 C 13 0.3644 0.9298 0.052 0.2726 -0.1599 0.9487 0.8905 -0.3315 -0.3117 -0.0011 5.0E-4 6.0E-4 -0.145 0.07 0.075 -0.052 0.025 0.027 -0.048 0.023 0.025 16 C 13 0.0291 0.8923 -0.4505 0.9913 0.0323 0.128 -0.1287 0.4503 0.8835 -2.0E-4 -0.0 2.0E-4 -0.028 -0.004 0.031 -0.01 -0.001 0.011 -0.009 -0.001 0.01 17 C 13 0.7076 0.6806 0.1901 -0.532 0.3361 0.7771 -0.465 0.651 -0.5999 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-4.57483260e+00 1.18591713e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 1 1 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000029483 0.000002641 -0.000002849 -0.000000181 0.000004413 0.000000029 -0.000002335 -0.000001249 -0.000001305 -0.000000593 0.000005368 -0.000000551 0.000022221 -0.000005264 0.000003496 0.000001470 -0.000000479 0.000003288 -0.000000287 -0.000001483 0.000000353 -0.000000119 -0.000000982 -0.000001308 -0.000000223 0.000001030 -0.000002087 0.000000972 -0.000001012 -0.000002133 0.000001682 0.000002157 0.000001322 0.000000384 0.000003522 0.000000051 -0.000000655 0.000000407 -0.000002212 -0.000000584 0.000002189 -0.000002307 0.000057313 -0.000045335 0.000029506 -0.000015716 0.000007441 0.000005694 0.000000105 0.000000247 -0.000001512 -0.000024636 0.000042817 -0.000021794 -0.000002868 -0.000003824 0.000001674 0.000000477 -0.000002872 0.000001615 0.000001471 0.000001197 0.000002813 0.000000577 -0.000001041 0.000000060 -0.000000833 0.000002297 -0.000000810 0.000001302 0.000002094 0.000001016 -0.000010338 -0.000010357 -0.000011724 0.000000870 -0.000000365 -0.000000690 -0.000000582 -0.000002180 0.000001949 -0.000000303 -0.000000086 0.000002287 0.000000602 0.000001410 -0.000001004 0.000003230 -0.000001478 -0.000003245 -0.000002942 -0.000001223 0.000000376 0.000057313 0.000011108 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643388. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.24D+02 7.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.79D+01 1.28D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 8.97D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.21D-02 9.97D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 8.58D-05 6.14D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 4.92D-07 4.33D-05. 85 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 2.17D-09 2.88D-06. 19 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 9.69D-12 2.89D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.33D-14 2.36D-08. 1 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.91D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.40D-15 Solved reduced A of dimension 667 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -505.315523251242 -505.374659243345 -0.059135992103 -505.442156302857 -0.067497059512 -505.459182810606 -0.017026507749 -505.462101321852 -0.002918511246 -505.464413476716 -0.002312154864 -505.465246805715 -0.000833328998 -505.465930070677 -0.000683264963 -505.466558127403 -0.000628056726 -505.466961805623 -0.000403678220 -505.467139522769 -0.000177717146 -505.467219817842 -0.000080295073 -505.467283716162 -0.000063898320 -505.467337179691 -0.000053463529 -505.467365064495 -0.000027884804 -505.467375660449 -0.000010595954 -505.467379287452 -0.000003627003 -505.467381105054 -0.000001817602 -505.467383286336 -0.000002181283 -505.467384443725 -0.000001157388 -505.467385123769 -0.000000680045 -505.467385465962 -0.000000342193 -505.467385627649 -0.000000161687 -505.467385765869 -0.000000138220 -505.467385767017 -0.000000001148 -505.467385736003 0.000000031014 -505.467385701337 0.000000034667 -505.467385637618 0.000000063719 -505.467385744231 -0.000000106613 -505.467385758579 -0.000000014348 -505.467385764729 -0.000000006150 -505.467385768387 -0.000000003658 -505.467385771542 -0.000000003155 -505.467385774219 -0.000000002678 -505.467385775759 -0.000000001539 -505.467385775872 -0.000000000114 -505.467385776546 -0.000000000674 -505.467385777117 -0.000000000570 -505.467385777204 -0.000000000087 -505.467385777276 -0.000000000072 -505.467385777287 -0.000000000011 -505.467385777285 0.000000000002 -505.467385777285 0.000000000000 -505.467385777288 -0.000000000003 -505.467385777284 0.000000000005 -505.467385777285 -0.000000000002 -505.467385777284 0.000000000001 -505.467385777 47 0.0000 4.993133662468e+02 -2.793100243169e+03 9.754051919652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 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. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643388. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.25D+02 7.39D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.79D+01 1.27D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 8.96D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.22D-02 1.00D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 8.59D-05 6.13D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 4.93D-07 4.34D-05. 84 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 2.20D-09 3.12D-06. 19 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 1.01D-11 2.35D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.42D-14 1.87D-08. 1 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.59D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 666 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.45 Bohr**3. 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5.798 2 0.597 1.971 4.300 3 0.599 1.965 3.982 4 0.612 1.923 2.940 5 0.619 1.899 2.626 6 0.675 1.725 1.585 7 0.677 1.720 1.567 8 0.734 1.556 1.125 9 0.788 1.412 0.870 10 0.794 1.398 0.849 11 0.844 1.276 0.688 12 0.857 1.247 0.654 13 0.907 1.135 0.540 14 0.965 1.019 0.439 0.273349e+18 17.436718 40.149527 0.234009e+04 3.369233 7.757945 0.100000e+01 0.000000 0.000000 0.903244e+08 7.955805 18.318918 0.129324e+07 6.111681 14.072664 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0748 -0.2707 0.1294 0.3092 -82.9396 -80.7632 -77.6451 3.1218 -0.9168 1.0630 -2.4903 -0.3139 2.8042 3.1218 -0.9168 1.0630 -21.3794 -6.0374 -2.7865 0.2110 13.1133 -7.7536 3.7891 0.2118 3.7253 2.4569 -2652.1510 -618.1994 -400.2661 54.8186 -18.0244 2.3372 4.0373 0.8491 2.5027 -540.3195 -477.6340 -168.2176 4.3693 -3.5535 5.1358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -505.4673858 0. 0. 0. 3.536E-9 1.299E-6 0.2758323 0.2869312 -505.1804546 -505.1795104 -505.2294621 C01 [X(C13H18)] -0.0294195 -0.106502 0.050913 -0.9919527 0.3216141 -0.1739332 0.2992226 -0.1547174 0.0627087 -0.1114204 0.054356 -0.0724393 0.5640028 -0.1514047 0.0712094 -0.2797936 0.1119604 0.036972 -0.0703179 0.0561842 0.0565577 0.1432775 -0.1241071 0.0509592 -0.2070082 0.1001245 -0.0356916 0.0498702 -0.0247809 0.0188514 0.5813872 -0.1459896 0.0860756 -0.1950816 0.0522229 -0.096605 0.2723113 -0.0977604 0.1353047 -1.4867396 0.3120596 -0.2268869 0.4161888 -0.0851695 0.071332 -0.255887 0.055656 -0.0145571 0.0204429 -0.04843 -0.013749 0.0021244 -0.1048545 -0.0256553 0.0314635 0.0025207 0.0417679 0.1079724 -0.0139367 0.0276816 -0.0282042 0.0469527 0.0573825 0.0506469 -0.006083 -0.0497535 0.4153203 0.0242851 0.0344727 0.1689782 0.0413197 0.023601 0.011972 0.0042785 0.0704161 0.0461087 0.0661878 0.037526 0.0361287 -0.0089016 -0.0441305 0.0585335 -0.0627332 -0.0081309 0.0657593 0.0365005 -0.042052 -0.0013516 0.0295249 0.0276931 -0.0359748 0.0528136 -0.0484083 0.0185175 -0.049294 0.0296328 -0.0245002 -0.0784438 0.0662874 -0.0312073 0.0352358 0.0167078 0.1207104 -0.0118926 0.0213625 -0.0140408 0.0116647 -0.0870992 0.0046883 -0.0255074 -0.0247909 -0.0501886 -0.0316306 0.0593428 -0.0424735 0.0504976 0.0134314 0.124477 0.0419769 -0.0357059 -0.0067506 -0.0333551 -0.0370754 -0.073514 0.014601 -0.0569977 -0.0981857 -0.0786897 -0.0420268 0.4285991 0.3087206 -0.04886 -0.3355868 0.2322629 -0.1223903 0.0308426 -0.0643125 0.056038 0.0335813 -0.1780692 0.0575747 0.0371624 0.3437274 -0.0463144 0.1953834 -0.0308162 0.1286653 -0.0333792 -0.0843177 0.1602288 -0.0232427 0.071273 -0.0310748 0.0327213 -0.0754599 -0.0290771 0.0592263 -0.4035389 0.1938138 0.4550828 -0.7465231 0.266148 -0.1514411 0.0752386 -0.0271972 0.0842557 -0.0267847 0.0195821 -0.0167888 -0.0515524 -0.0120667 -0.0101018 -0.0366714 0.0870306 0.0506126 0.0113246 0.0103581 0.036502 0.0229447 0.0046754 0.02069 -0.0740885 -0.115502 -0.0337556 0.1015472 -0.0196406 -0.0051488 -0.1084972 0.0217821 -0.0154416 0.0950556 0.0066226 0.149761 0.0392423 -0.1907319 0.0920807 0.0160161 0.0192587 -0.2287845 0.0364628 0.120292 0.0215 -0.0468884 -0.0616798 -0.0625818 -0.0670987 -0.0899372 -0.0555448 -0.0367617 -0.0102466 0.0334448 0.0368823 -0.0460513 0.0223579 -0.064671 0.1066075 -0.0200193 0.0522283 -0.007774 0.1000146 -0.0143236 0.0306689 -0.233623 0.2826694 0.0074023 -0.0597784 0.1293539 0.0611444 -0.0626488 0.1174849 -0.0679222 -0.0319462 0.1586756 -0.1119128 0.0412618 0.0202894 -0.1297746 -0.0693839 -0.0230855 -0.052062 0.0398288 0.0297955 0.018817 -0.1076128 -0.0225591 -0.0625432 -0.0454168 -0.0692145 0.0404689 -0.0904731 -0.0738021 0.0564322 0.086635 0.0885251 -0.0079204 -0.1340735 -0.0032415 0.1451404 -0.0156677 0.0276824 -0.0269055 0.1948926 -0.038567 -0.066144 0.0158538 -0.009743 -0.0066273 0.0928809 -0.1467392 -0.0831418 0.0940507 -0.1567916 -0.0164588 -0.1460588 0.0933985 -0.0888267 -0.0175116 0.0470551 0.0093912 -0.0487228 0.031407 -0.0309477 191.5505688|-15.0536283|129.1772865|7.7934977|-4.6784519|118.6363333 -0.000000112 0.000000509 -0.000000016 0.000000257 -0.000000317 0.000000973 -0.000000521 0.000000308 -0.000001787 0.000000431 0.000002167 0.000000570 0.000000316 0.000001300 0.000000220 0.000000607 -0.000000307 0.000002269 -0.000000007 -0.000001418 0.000000565 -0.000000276 0.000001108 -0.000001593 -0.000000586 0.000001020 -0.000002482 -0.000000727 -0.000000948 -0.000002155 0.000000808 0.000002358 0.000001797 0.000000315 0.000003183 -0.000000238 -0.000000494 0.000000358 -0.000001889 -0.000000353 0.000002316 -0.000002228 0.000000118 -0.000000502 0.000000336 0.000000370 -0.000001258 0.000001838 0.000000121 0.000001000 0.000000084 -0.000000475 -0.000001493 -0.000001057 0.000000390 -0.000001084 0.000001678 0.000000273 -0.000002509 0.000002024 0.000000734 -0.000000502 0.000002805 -0.000000011 -0.000000170 0.000000063 -0.000000074 0.000001720 -0.000001012 0.000000537 0.000001780 0.000001109 -0.000000556 -0.000001041 -0.000001412 -0.000000618 -0.000002816 -0.000000963 0.000000175 -0.000002346 0.000001650 0.000000706 -0.000000505 0.000002693 0.000000098 0.000000536 0.000000132 -0.000000745 -0.000000286 -0.000002484 -0.000000703 -0.000002157 -0.000001490 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;8;15;16;17;18;19;22;25;6;7;9;10;11;12;13;14;20;21;23;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4246,-.1869,-.0494;2.2232,-1.1152,-.9214;1.8476,1.2783,-.2661;1.9406,-.7132,1.2641;3.0091,-.54,.2241;1.9668,-2.1779,-.8497;2.4681,-.7865,-1.9367;3.3332,.949,-.0092;1.3693,1.955,.4561;1.5929,1.6304,-1.2753;1.6606,-1.7441,1.5079;1.9381,-.0385,2.1264;4.0055,1.1092,-.8627;3.7768,1.4308,.8725;-.8641,-.0692,-.2348;-1.4308,-1.3989,-.6677;-1.3494,.0845,1.2064;-1.3233,1.0086,-.943;-2.8997,-1.081,-.1466;-1.4068,-1.5558,-1.7548;-.9863,-2.2742,-.1663;-2.7861,.238,.7084;-.951,.9738,1.7162;-1.169,-.8054,1.8279;-2.561,1.5003,-.1846;-1.3379,.9886,-2.038;-3.5974,-.9612,-.9898;-3.2817,-1.8961,.4873;-3.5874,.3281,1.4605;-2.4672,2.4091,.439;-3.3757,1.6876,-.9025; Gaussian 16 GINC-N7011 ZW519 I-TS-ABO-fo_tight_redo ES64L-G16RevC.02 87 C1[X(C13H18)] 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 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;8;15;16;17;18;19;22;25;6;7;9;10;11;12;13;14;20;21;23;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4246,-.1869,-.0494;2.2232,-1.1152,-.9214;1.8476,1.2783,-.2661;1.9406,-.7132,1.2641;3.0091,-.54,.2241;1.9668,-2.1779,-.8497;2.4681,-.7865,-1.9367;3.3332,.949,-.0092;1.3693,1.955,.4561;1.5929,1.6304,-1.2753;1.6606,-1.7441,1.5079;1.9381,-.0385,2.1264;4.0055,1.1092,-.8627;3.7768,1.4308,.8725;-.8641,-.0692,-.2348;-1.4308,-1.3989,-.6677;-1.3494,.0845,1.2064;-1.3233,1.0086,-.943;-2.8997,-1.081,-.1466;-1.4068,-1.5558,-1.7548;-.9863,-2.2742,-.1663;-2.7861,.238,.7084;-.951,.9738,1.7162;-1.169,-.8054,1.8279;-2.561,1.5003,-.1846;-1.3379,.9886,-2.038;-3.5974,-.9612,-.9898;-3.2817,-1.8961,.4873;-3.5874,.3281,1.4605;-2.4672,2.4091,.439;-3.3757,1.6876,-.9025; I-TS-ABO-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 23 24 25 26 27 28 29 30 31 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542673.1.houk_pod_xgold.q/Gau-27889.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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 15 15 15 16 16 16 17 17 17 18 18 19 19 19 22 22 25 25 2 3 4 5 15 5 6 7 8 9 10 5 11 12 8 13 14 16 17 18 19 20 21 22 23 24 25 26 22 27 28 25 29 30 31 1.5032 1.5404 1.5061 1.6462 2.2993 1.5035 1.0956 1.0949 1.5432 1.0992 1.0988 1.5011 1.0958 1.0949 1.5417 1.0983 1.0983 1.5089 1.5284 1.369 1.5907 1.0986 1.1023 1.5283 1.0997 1.1004 1.5326 1.0953 1.5759 1.101 1.1009 1.5625 1.1027 1.1062 1.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 3 4 1 1 5 5 6 1 1 1 8 8 9 1 1 5 5 11 1 2 2 4 3 3 3 5 5 13 1 1 1 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 25 16 16 16 22 22 27 17 17 17 19 19 25 18 18 18 22 22 30 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 4 15 4 5 15 15 6 7 6 7 7 8 9 10 9 10 10 11 12 11 12 12 8 4 8 8 5 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 22 27 28 27 28 28 19 25 29 25 29 29 22 30 31 30 31 31 111.0959 96.2102 120.9066 111.1589 87.8867 102.3147 115.416 115.8917 118.1241 116.3253 118.3414 113.8447 92.1737 111.9421 111.7336 116.1649 116.3828 107.7811 115.8037 118.0884 116.3915 118.4361 113.8232 88.2813 96.4083 111.3501 111.4597 91.6582 115.3959 115.3916 112.7759 112.7747 108.2213 110.6015 104.1919 114.5757 103.8833 114.7969 107.5864 94.3968 113.674 114.6941 111.8954 112.4596 109.1438 90.073 113.7941 113.529 114.2296 114.7966 109.4348 105.5129 120.4847 119.3285 106.1691 110.8561 111.1692 111.721 109.4085 107.5515 99.2341 97.5823 117.972 112.1182 112.7075 115.3732 98.0455 118.3007 109.2203 110.719 113.7728 106.8781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 5 5 1 1 15 15 3 3 -1 -2 190.2015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4042 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 4 4 15 15 2 2 2 4 4 4 5 5 5 15 15 15 2 2 3 3 15 15 3 2 2 2 3 3 3 4 4 4 6 6 7 7 1 1 1 9 9 9 10 10 10 11 11 12 12 1 1 1 2 2 2 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 16 16 17 17 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 16 16 16 27 27 27 28 28 28 17 17 17 19 19 19 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 15 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 6 7 6 7 6 7 8 9 10 8 9 10 8 9 10 8 9 10 11 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90.6067 -48.2683 -24.4624 -163.3373 -10.4747 111.0463 -129.3763 -128.1802 -6.6592 112.9182 108.5497 -129.9293 -10.3519 54.5117 -59.4715 176.461 170.8071 56.8239 -67.2436 -61.6143 -175.5975 60.335 -15.1781 103.6327 -133.8916 124.2717 -116.9175 5.5582 -29.3818 72.7626 -155.0548 -150.3473 -48.2029 83.9797 90.6713 -167.1842 -35.0017 48.6378 -75.7913 163.8239 -54.5913 -179.0204 60.5948 174.5698 50.1408 -70.244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00679 0.00095 0.00363 0.00444 0.00599 0.00788 0.00995 0.01151 0.01318 0.01463 0.01795 0.01843 0.02106 0.02503 0.02643 0.02788 0.02903 0.02973 0.03057 0.03427 0.03451 0.03734 0.03792 0.03970 0.03985 0.04035 0.04220 0.04295 0.04305 0.04410 0.04682 0.04712 0.04760 0.04994 0.05092 0.05405 0.05426 0.05575 0.05775 0.06037 0.06352 0.06415 0.06686 0.06869 0.07318 0.07459 0.08223 0.08584 0.08942 0.09632 0.10140 0.10666 0.13833 0.14826 0.16743 0.16883 0.19350 0.20754 0.22072 0.22564 0.22770 0.23334 0.24383 0.26807 0.27548 0.28462 0.29220 0.30302 0.32742 0.33566 0.33634 0.33912 0.33969 0.34196 0.34211 0.34380 0.34494 0.34569 0.34724 0.34735 0.34808 0.35261 0.35338 0.35409 0.35760 0.35899 0.46753 R5 R4 A6 D62 A35 1 0.90686 -0.13720 -0.10280 -0.09708 -0.08858 D23 D61 D5 D22 D79 Angle between quadratic step and forces= 82.57 degrees. 1 2 0.00000707 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.84072 2.91092 2.84610 3.11095 4.34502 2.84128 2.07034 2.06903 2.91623 2.07711 2.07636 2.83674 2.07072 2.06903 2.91333 2.07539 2.07549 2.85137 2.88834 2.58703 3.00592 2.07608 2.08301 2.88810 2.07818 2.07936 2.89617 2.06975 2.97809 2.08060 2.08049 2.95275 2.08378 2.09036 2.08234 1.93899 1.67918 2.11022 1.94009 1.53391 1.78573 2.01439 2.02269 2.06165 2.03026 2.06545 1.98697 1.60874 1.95376 1.95012 2.02746 2.03126 1.88114 2.02116 2.06103 2.03142 2.06710 1.98659 1.54080 1.68264 1.94343 1.94534 1.59974 2.01404 2.01396 1.96831 1.96829 1.88882 1.93036 1.81849 1.99972 1.81311 2.00358 1.87774 1.64753 1.98399 2.00179 1.95294 1.96279 1.90492 1.57207 1.98608 1.98145 1.99368 2.00358 1.91000 1.84155 2.10286 2.08267 1.85300 1.93480 1.94027 1.94990 1.90954 1.87713 1.73196 1.70313 2.05900 1.95683 1.96712 2.01364 1.71122 2.06474 1.90625 1.93241 1.98571 1.86538 3.31964 3.20101 -3.11393 -0.66591 1.15269 -2.68248 -1.02256 1.42546 -0.92611 -3.01017 1.16120 0.92187 -1.16219 3.00918 -0.00049 -2.08455 2.08682 3.08169 0.99763 -1.11419 -1.15283 2.68605 3.11468 0.67038 1.09149 -1.35281 0.00049 0.53273 2.47123 -1.76502 2.69799 -1.64670 0.40024 -1.47598 0.46252 2.50945 -1.13830 3.11941 2.68048 0.65501 0.00052 2.02966 -2.02857 2.02167 -2.23238 -0.00743 -2.01750 0.01163 2.23659 1.13780 -3.12145 -2.67754 -0.65360 -0.00049 -2.06908 2.06801 0.92683 -1.14176 2.99533 -0.93028 -2.99887 1.13822 2.78951 -1.46495 0.74400 0.84754 2.87626 -1.19797 -1.19792 0.83080 3.03976 3.06812 1.03159 -1.16854 -1.19271 3.05394 0.85381 0.93851 -1.09802 2.98504 -2.43976 1.41960 1.58138 -0.84244 -0.42695 -2.85077 -0.18282 1.93812 -2.25804 -2.23717 -0.11623 1.97080 1.89455 -2.26769 -0.18067 0.95141 -1.03797 3.07983 2.98115 0.99176 -1.17362 -1.07537 -3.06475 1.05304 -0.26491 1.80873 -2.33685 2.16895 -2.04060 0.09701 -0.51281 1.26995 -2.70622 -2.62406 -0.84130 1.46572 1.58251 -2.91791 -0.61089 0.84889 -1.32281 2.85927 -0.95280 -3.12450 1.05758 3.04682 0.87512 -1.22599 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 2.84072 2.91092 2.84610 3.11095 4.34503 2.84128 2.07034 2.06903 2.91623 2.07711 2.07636 2.83674 2.07072 2.06903 2.91333 2.07539 2.07549 2.85137 2.88834 2.58703 3.00592 2.07608 2.08301 2.88810 2.07817 2.07936 2.89617 2.06975 2.97809 2.08060 2.08049 2.95275 2.08378 2.09036 2.08234 1.93899 1.67919 2.11022 1.94009 1.53391 1.78573 2.01439 2.02269 2.06165 2.03026 2.06545 1.98697 1.60873 1.95376 1.95012 2.02746 2.03126 1.88114 2.02116 2.06103 2.03141 2.06710 1.98659 1.54080 1.68264 1.94343 1.94534 1.59974 2.01404 2.01396 1.96831 1.96829 1.88882 1.93036 1.81849 1.99972 1.81311 2.00358 1.87774 1.64753 1.98399 2.00179 1.95294 1.96279 1.90492 1.57207 1.98608 1.98145 1.99368 2.00358 1.91000 1.84155 2.10286 2.08268 1.85300 1.93480 1.94027 1.94990 1.90954 1.87713 1.73196 1.70313 2.05900 1.95683 1.96712 2.01364 1.71122 2.06474 1.90625 1.93241 1.98571 1.86538 3.31964 3.20101 -3.11393 -0.66591 1.15269 -2.68248 -1.02256 1.42546 -0.92611 -3.01017 1.16120 0.92187 -1.16219 3.00918 -0.00049 -2.08455 2.08682 3.08169 0.99763 -1.11419 -1.15283 2.68605 3.11468 0.67038 1.09149 -1.35281 0.00049 0.53272 2.47122 -1.76503 2.69798 -1.64671 0.40023 -1.47599 0.46251 2.50945 -1.13830 3.11941 2.68048 0.65501 0.00052 2.02966 -2.02857 2.02167 -2.23238 -0.00743 -2.01750 0.01163 2.23659 1.13780 -3.12145 -2.67754 -0.65360 -0.00049 -2.06908 2.06801 0.92683 -1.14176 2.99533 -0.93028 -2.99887 1.13822 2.78951 -1.46495 0.74400 0.84754 2.87626 -1.19797 -1.19792 0.83080 3.03975 3.06812 1.03159 -1.16854 -1.19271 3.05394 0.85381 0.93851 -1.09802 2.98504 -2.43976 1.41960 1.58139 -0.84244 -0.42695 -2.85077 -0.18282 1.93812 -2.25804 -2.23717 -0.11622 1.97080 1.89455 -2.26769 -0.18067 0.95141 -1.03797 3.07983 2.98115 0.99176 -1.17362 -1.07537 -3.06475 1.05304 -0.26491 1.80873 -2.33685 2.16895 -2.04060 0.09701 -0.51281 1.26995 -2.70622 -2.62406 -0.84130 1.46572 1.58251 -2.91792 -0.61089 0.84889 -1.32281 2.85927 -0.95280 -3.12449 1.05758 3.04682 0.87512 -1.22599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.859126e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 15 15 15 16 16 16 17 17 17 18 18 19 19 19 22 22 25 25 2 3 4 5 15 5 6 7 8 9 10 5 11 12 8 13 14 16 17 18 19 20 21 22 23 24 25 26 22 27 28 25 29 30 31 1.5032 1.5404 1.5061 1.6462 2.2993 1.5035 1.0956 1.0949 1.5432 1.0992 1.0988 1.5011 1.0958 1.0949 1.5417 1.0983 1.0983 1.5089 1.5284 1.369 1.5907 1.0986 1.1023 1.5283 1.0997 1.1004 1.5326 1.0953 1.5759 1.101 1.1009 1.5625 1.1027 1.1062 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 3 4 1 1 5 5 6 1 1 1 8 8 9 1 1 5 5 11 1 2 2 4 3 3 3 5 5 13 1 1 1 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 25 16 16 16 22 22 27 17 17 17 19 19 25 18 18 18 22 22 30 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 4 15 4 5 15 15 6 7 6 7 7 8 9 10 9 10 10 11 12 11 12 12 8 4 8 8 5 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 22 27 28 27 28 28 19 25 29 25 29 29 22 30 31 30 31 31 111.0959 96.2102 120.9066 111.1589 87.8867 102.3147 115.416 115.8917 118.1241 116.3253 118.3414 113.8447 92.1737 111.9421 111.7336 116.1649 116.3828 107.7811 115.8037 118.0884 116.3915 118.4361 113.8232 88.2813 96.4083 111.3501 111.4597 91.6582 115.3959 115.3916 112.7759 112.7747 108.2213 110.6015 104.1919 114.5757 103.8833 114.7969 107.5864 94.3968 113.674 114.6941 111.8954 112.4596 109.1438 90.073 113.7941 113.529 114.2296 114.7966 109.4348 105.5129 120.4847 119.3285 106.1691 110.8561 111.1692 111.721 109.4085 107.5515 99.2341 97.5823 117.972 112.1182 112.7075 115.3732 98.0455 118.3007 109.2203 110.719 113.7728 106.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 5 1 15 3 -1 190.2015 -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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 4 4 15 15 2 2 2 4 4 4 5 5 5 15 15 15 2 2 3 3 15 15 3 2 2 2 3 3 3 4 4 4 6 6 7 7 1 1 1 9 9 9 10 10 10 11 11 12 12 1 1 1 2 2 2 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 16 16 17 17 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 16 16 16 27 27 27 28 28 28 17 17 17 19 19 19 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 15 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 6 7 6 7 6 7 8 9 10 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 8 16 17 18 16 17 18 16 17 18 4 8 4 8 5 13 14 5 13 14 5 13 14 2 8 2 8 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 27 28 22 27 28 22 27 28 19 25 29 19 25 29 19 25 29 22 30 31 22 30 31 17 25 29 17 25 29 17 25 29 18 30 31 18 30 31 18 30 -178.4152 -38.1541 66.0443 -153.6945 -58.5881 81.673 -53.062 -172.4701 66.5317 52.8194 -66.5887 172.4131 -0.0279 -119.436 119.5657 176.5679 57.1598 -63.8384 -66.0523 153.8996 178.4583 38.4102 62.5377 -77.5104 0.0279 30.5233 141.591 -101.1282 154.5835 -94.3489 22.932 -84.5673 26.5003 143.7812 -65.2198 178.7289 153.5804 37.5291 0.0298 116.2909 -116.2288 115.833 -127.9059 -0.4256 -115.5945 0.6666 128.1469 65.1911 -178.8456 -153.412 -37.4487 -0.0279 -118.5494 118.4885 53.1035 -65.418 171.6199 -53.3013 -171.8228 65.2151 159.8271 -83.9355 42.6282 48.5602 164.7977 -68.6387 -68.6359 47.6015 174.1651 175.7902 59.1055 -66.9526 -68.3373 174.978 48.9199 53.7728 -62.9119 171.03 -139.788 81.3371 90.6067 -48.2683 -24.4624 -163.3373 -10.4747 111.0463 -129.3763 -128.1802 -6.6592 112.9182 108.5497 -129.9293 -10.3519 54.5117 -59.4715 176.461 170.8071 56.8239 -67.2436 -61.6143 -175.5975 60.335 -15.1781 103.6327 -133.8916 124.2717 -116.9175 5.5582 -29.3818 72.7626 -155.0548 -150.3473 -48.2029 83.9797 90.6713 -167.1842 -35.0017 48.6378 -75.7913 163.8239 -54.5913 -179.0204 60.5948 174.5698 50.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 285 A 272 A 272 451 285 48 48 812.9398425305 31 31 31 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 -0.0255433509 0.000000 1.503242 0.000000 1.540395 2.509871 0.000000 1.506092 2.240062 2.513155 0.000000 1.646244 1.503540 2.212671 1.501140 0.000000 2.213219 1.095574 3.507191 2.571772 2.218537 0.000000 2.238344 1.094885 2.727582 3.244779 2.241069 1.835455 0.000000 2.221401 2.514986 1.543204 2.514657 1.541670 3.514404 2.734182 0.000000 2.201434 3.471674 1.099157 2.845709 2.994683 4.375236 3.801144 2.255116 0.000000 2.198535 2.839071 1.098763 3.472909 2.994040 3.850161 2.654180 2.257367 1.775684 0.000000 2.214903 2.571704 3.509585 1.095779 2.217317 2.416599 3.665277 3.514563 3.856751 4.374672 0.000000 2.240513 3.244955 2.732432 1.094886 2.239971 3.665347 4.165239 2.735375 2.662241 3.804696 1.835403 0.000000 3.000398 2.850949 2.245296 3.479684 2.212199 3.868003 2.666615 1.098251 3.066696 2.502503 4.388588 3.811321 0.000000 2.999910 3.480475 2.245283 2.849821 2.212222 4.389130 3.810607 1.098300 2.498855 3.069515 3.868059 2.666776 1.779537 0.000000 2.299286 3.331235 3.028256 3.244615 3.928674 3.583147 3.809839 4.324972 3.092354 3.163594 3.495251 3.664547 5.049421 5.001410 0.000000 3.163056 3.673791 4.251717 3.945670 4.609363 3.490538 4.145718 5.351870 4.511322 4.323051 3.795998 4.583424 5.990215 6.123614 1.508881 0.000000 3.057135 4.327862 3.716736 3.385773 4.511313 4.510352 5.021074 4.914459 3.384173 4.147971 3.534859 3.416059 5.831517 5.310515 1.528445 2.391570 0.000000 3.127158 4.133837 3.253571 4.299843 4.746641 4.581210 4.310993 4.749613 3.178544 3.000243 4.742217 4.599462 5.330412 5.430040 1.368998 2.425606 2.339816 0.000000 4.416847 5.181256 5.302579 5.055006 5.945091 5.037885 5.666073 6.556579 5.272960 5.367401 4.896269 5.445882 7.279548 7.205731 2.274849 1.590665 2.364810 2.736010 0.000000 3.577614 3.750423 4.565064 4.585696 4.944529 3.547922 3.954726 5.638178 4.992002 4.402263 4.482191 5.343662 6.098483 6.533913 2.194287 1.098615 3.385665 2.691098 2.245111 0.000000 3.191081 3.494928 4.545472 3.612395 4.373022 3.032705 4.156979 5.391845 4.880749 4.809120 3.176526 4.336724 6.070480 6.123147 2.209397 1.102282 2.753101 3.390195 2.254977 1.793388 0.000000 4.299438 5.438786 4.847979 4.853344 5.867264 5.554668 5.970986 6.202131 4.503175 5.004930 4.933739 4.940231 7.025214 6.672407 2.162834 2.531788 1.528317 2.336800 1.575939 3.344744 3.211741 0.000000 3.179397 4.625655 3.443044 3.378094 4.494573 5.003073 5.304061 4.618711 2.816811 3.981453 3.775090 3.088740 5.589002 4.824198 2.214007 3.397522 1.099723 2.685431 3.389590 4.319093 3.754239 2.219158 0.000000 3.260994 4.377463 4.222175 3.161651 4.483294 4.345902 5.234655 5.169451 3.993047 4.815725 2.998453 3.214297 6.138516 5.511291 2.211274 2.578590 1.100351 3.315522 2.640025 3.668207 2.483483 2.226459 1.795950 0.000000 4.330171 5.502012 4.414925 5.221323 5.946135 5.871342 5.795791 5.922530 4.008007 4.296687 5.586891 5.286885 6.613033 6.425703 2.311985 3.149017 2.325393 1.532586 2.603727 3.624548 4.089822 1.562528 2.546079 3.362188 0.000000 3.601138 4.284177 3.656691 4.954616 5.133300 4.728655 4.200848 5.092860 3.805709 3.095742 5.388201 5.397228 5.472532 5.901433 2.143619 2.754375 3.368059 1.095267 3.209344 2.561004 3.777892 3.194233 3.774171 4.265272 2.278778 0.000000 5.167688 5.823057 5.931923 5.984201 6.730343 5.697427 6.141483 7.255641 5.938246 5.808415 5.873546 6.419075 7.880856 7.972998 2.972644 2.233709 3.312170 3.008993 1.101007 2.395311 3.036395 2.231612 4.250902 3.723024 2.789576 3.163219 0.000000 5.035788 5.735731 6.079008 5.410631 6.440740 5.423489 6.337790 7.217926 6.038464 6.269344 5.048929 5.777898 7.997399 7.812729 3.115057 2.237662 2.858963 3.783965 1.100949 2.942497 2.416419 2.201993 3.895934 2.729522 3.536435 4.298479 1.776340 0.000000 5.259820 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AuxInfo=1/0/N:1;2;3;4;5;8;15;16;17;18;19;22;25;6;7;9;10;11;12;13;14;20;21;23;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4246,-.1869,-.0494;2.2232,-1.1151,-.9214;1.8475,1.2784,-.266;1.9406,-.7131,1.2641;3.0091,-.5399,.2241;1.9669,-2.1778,-.8497;2.4681,-.7864,-1.9367;3.3332,.9491,-.0092;1.3692,1.955,.4561;1.5929,1.6304,-1.2752;1.6607,-1.7441,1.5079;1.9381,-.0385,2.1264;4.0055,1.1093,-.8627;3.7767,1.4309,.8725;-.8641,-.0692,-.2348;-1.4308,-1.399,-.6677;-1.3494,.0845,1.2064;-1.3234,1.0086,-.943;-2.8996,-1.0811,-.1465;-1.4068,-1.5558,-1.7548;-.9863,-2.2742,-.1663;-2.7861,.2379,.7084;-.9511,.9737,1.7163;-1.169,-.8054,1.828;-2.5611,1.5002,-.1846;-1.338,.9886,-2.038;-3.5974,-.9614,-.9898;-3.2817,-1.8962,.4873;-3.5874,.328,1.4605;-2.4673,2.4091,.439;-3.3758,1.6875,-.9025; 1.8098264 0.5164778 0.4818217 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= 285 284 284 284 285 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.467385777291 -505.467385777 1 0.0000 4.993133662468e+02 -2.793100243190e+03 9.754051919857e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 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. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643388. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.25D+02 7.39D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.79D+01 1.27D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 8.96D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.22D-02 1.00D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 8.59D-05 6.13D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 4.93D-07 4.34D-05. 84 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 2.20D-09 3.12D-06. 19 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 1.01D-11 2.35D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.42D-14 1.87D-08. 1 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.59D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 666 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.45 Bohr**3. 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