Gaussian 16 GINC-N7364 ZW519 ABO_H-TS ES64L-G16RevC.02 4-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 248 (5D, 7F) def2SVP 78 78 78 78 78 78 78 78 78 78 78 78 78 78 C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1761,-1.1097,.0618;-3.186,-2.5255,-.0651;-1.6535,-2.4477,-.6419;-.5007,-.4771,-.4754;-.7308,-1.2768,1.0204;-1.7247,-2.4115,-1.7089;-.9811,-3.237,-.3775;-3.0802,-1.7347,1.2247;-3.9878,-1.4887,1.7354;-2.4272,-2.0917,1.9935;-4.1615,-1.425,-.7818;-5.0515,-1.4185,-.188;-4.4411,-1.5678,-1.8047;-3.5804,-3.5201,-.0768;-2.5408,-.7778,.2488;-3.3213,-.1163,-.5604;-2.7323,.1759,-1.4045;-5.4794,3.3022,.5357;-5.5939,1.9541,1.3316;-6.5121,1.405,1.313;-5.2319,1.8981,2.3369;-5.6222,2.604,-.859;-6.5431,2.1274,-1.1226;-5.2827,3.1078,-1.7399;-4.5109,1.7611,.0693;-3.9121,3.2621,.5093;-3.3618,3.3523,1.4225;-3.3814,3.8397,-.2185; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9736406.1.houk_pod_xgold.q/Gau-18350.inp" -scrdir="/work/9736406.1.houk_pod_xgold.q/" nproc=12 mem=24GB chk=ABO_H-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=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=20,19=11,26=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=20,19=11,26=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 ABO_H-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 1 1 12 1 1 12 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 1 1 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 22 22 22 25 26 26 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 25 19 22 26 20 21 25 23 24 25 26 27 28 1.5854 1.07 1.07 1.4169 1.6393 1.5167 1.6359 1.07 1.07 1.07 1.07 1.07 1.4693 1.07 1.07 1.5708 1.3045 1.07 2.31 1.5697 1.5663 1.568 1.07 1.07 1.6744 1.07 1.07 1.6755 1.6749 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 22 18 18 18 20 20 21 18 18 18 23 23 24 16 16 16 19 19 22 18 18 18 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 25 17 25 25 22 26 26 20 21 25 21 25 25 23 24 25 24 25 25 19 22 26 22 26 26 25 27 28 27 28 28 117.7853 113.0259 88.063 106.2296 122.3933 108.6092 102.0826 111.8001 112.6337 93.6357 121.3111 113.6207 99.5186 115.7277 108.8816 106.877 117.7416 108.2518 117.8113 118.6575 78.4809 104.5649 118.6003 118.0617 104.8913 119.0063 100.3562 108.2959 111.1944 112.6907 106.7837 127.8219 121.5058 89.1392 114.2469 116.1104 107.3679 123.4485 106.0572 93.5531 93.4117 93.707 119.6397 119.7742 70.7074 106.2506 118.8691 118.9074 119.7605 119.6275 70.7571 106.2589 118.895 118.8553 129.217 126.8287 128.0133 86.0273 85.9807 86.0872 70.732 119.8343 119.5669 118.9207 118.8427 106.2547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 26 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 18 18 20 20 20 21 21 21 18 18 18 23 23 23 24 24 24 16 16 16 19 19 19 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 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 25 25 25 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 25 15 17 25 15 17 25 11 17 25 11 17 25 19 22 26 19 22 26 19 22 26 20 21 25 20 21 25 23 24 25 23 24 25 25 27 28 25 27 28 16 22 26 16 22 26 16 22 26 16 19 26 16 19 26 16 19 26 18 27 28 18 27 28 18 27 28 -145.3375 -31.2858 90.8709 90.1073 -155.841 -33.6843 -19.3171 94.7347 -143.1087 68.1847 -89.5042 -169.7473 32.5637 -45.4918 156.8192 -25.1198 -145.8394 92.1985 73.8239 -46.8957 -168.8577 -156.8066 82.4738 -39.4882 170.2048 -62.0397 53.7921 56.9918 -175.2528 -59.4209 -63.5774 64.178 -179.9902 -167.8475 70.8966 -52.4506 -63.2923 175.4519 52.1047 63.3015 -57.9544 178.6984 -83.2938 76.113 161.1619 -39.4313 33.1927 -167.4005 -10.5451 98.1576 -137.8844 100.0068 -151.2905 -27.3325 -138.1851 -29.4824 94.4756 113.1572 -2.0337 -125.6719 -41.6095 -156.8004 79.5614 52.6694 -67.2924 174.2074 -55.0116 -174.9734 66.5263 -179.2348 60.8034 -57.6969 -65.9842 159.872 46.931 -159.9176 65.9386 -47.0024 66.081 -159.7953 -46.871 159.7374 -66.1389 46.7854 46.9728 -65.9871 159.8792 -46.8159 -159.7757 66.0905 -179.0607 -43.0983 43.25 -65.1486 70.8137 157.162 66.8778 -157.1598 -70.8115 -179.0874 43.1989 -43.0355 66.8429 -70.8709 -157.1053 -65.1652 157.121 70.8867 178.1491 -67.7111 64.3062 -43.2996 70.8402 -157.1425 42.9846 157.1244 -70.8583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 674.9254530298 28 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 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05316 0.00095 0.00395 0.00558 0.00606 0.00775 0.01708 0.01896 0.02233 0.02278 0.02677 0.02749 0.02762 0.02820 0.02898 0.02927 0.03033 0.03083 0.03683 0.03695 0.03807 0.03839 0.03952 0.03969 0.04238 0.04387 0.04468 0.04936 0.05272 0.05425 0.05501 0.05535 0.05739 0.05744 0.05842 0.05966 0.06293 0.06642 0.06849 0.07341 0.07589 0.08607 0.09347 0.09427 0.09595 0.10017 0.10884 0.12415 0.12647 0.12796 0.16824 0.20072 0.20102 0.21349 0.22335 0.23696 0.24553 0.24723 0.26845 0.28204 0.29671 0.32765 0.33215 0.33773 0.33873 0.33943 0.34018 0.34177 0.34291 0.34443 0.34600 0.35563 0.35618 0.35730 0.35763 0.35822 0.35859 0.35902 R19 R17 A36 A61 A51 1 0.90054 -0.15215 -0.08795 -0.07564 -0.07508 A45 D58 D36 D49 D56 1 2 0.00000981 0.00000000 0.00000127 0.00000127 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 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 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 2.99237 2.07741 2.08089 2.86826 2.95137 2.90492 2.93762 2.08174 2.08133 2.08021 2.07956 2.07980 2.88171 2.08786 2.08153 2.89781 2.66859 2.06914 4.12790 2.88326 2.88125 2.88176 2.06950 2.06902 2.85436 2.06931 2.06916 2.85882 2.85072 2.06874 2.06905 1.95642 1.94456 1.70105 1.89180 1.98090 1.98514 1.75475 1.93490 1.97398 1.72162 2.05496 1.99619 1.83155 1.94966 1.94087 1.95135 1.91917 1.87231 1.97964 1.99196 1.59483 1.90681 1.99132 1.98557 1.93174 1.98779 1.73374 1.87305 2.00788 1.93107 1.81118 1.94344 1.84950 1.84208 2.05928 1.81938 2.07588 1.96502 1.68309 1.63901 1.63917 1.63982 2.04500 2.05076 1.11671 1.99665 2.05274 2.04415 2.04783 2.04850 1.11619 1.99522 2.04993 2.04901 2.11470 2.11547 2.13449 1.65835 1.66181 1.66000 1.11782 2.05273 2.04700 2.04276 2.04959 1.99654 -2.20269 -0.08504 2.00622 1.95699 -2.20856 -0.11730 -0.12305 1.99459 -2.19734 0.77216 -1.21010 2.83293 0.85068 -1.27652 3.02441 -0.54207 -2.65861 1.54675 1.26538 -0.85115 -2.92898 -2.74900 1.41764 -0.66018 2.99872 -1.08528 0.95504 1.02222 -3.06178 -1.02145 -1.13279 1.06639 3.10671 3.12653 1.01449 -1.03832 -1.32707 2.84408 0.79127 0.86951 -1.24253 2.98785 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2.86826 2.95137 2.90492 2.93762 2.08174 2.08133 2.08021 2.07956 2.07980 2.88172 2.08786 2.08153 2.89781 2.66859 2.06914 4.12793 2.88325 2.88125 2.88176 2.06950 2.06902 2.85436 2.06931 2.06916 2.85882 2.85073 2.06874 2.06905 1.95643 1.94456 1.70106 1.89180 1.98090 1.98514 1.75475 1.93490 1.97398 1.72162 2.05496 1.99619 1.83155 1.94966 1.94087 1.95135 1.91917 1.87231 1.97964 1.99196 1.59483 1.90681 1.99132 1.98557 1.93174 1.98778 1.73374 1.87305 2.00788 1.93107 1.81118 1.94344 1.84950 1.84208 2.05928 1.81939 2.07588 1.96502 1.68309 1.63901 1.63917 1.63982 2.04500 2.05077 1.11671 1.99665 2.05274 2.04415 2.04783 2.04850 1.11619 1.99522 2.04993 2.04901 2.11470 2.11547 2.13449 1.65835 1.66180 1.66000 1.11782 2.05273 2.04700 2.04276 2.04959 1.99654 -2.20269 -0.08505 2.00621 1.95698 -2.20856 -0.11730 -0.12305 1.99459 -2.19734 0.77215 -1.21010 2.83293 0.85068 -1.27652 3.02442 -0.54207 -2.65861 1.54675 1.26538 -0.85115 -2.92898 -2.74900 1.41764 -0.66018 2.99872 -1.08529 0.95504 1.02223 -3.06178 -1.02145 -1.13279 1.06639 3.10671 3.12653 1.01449 -1.03832 -1.32707 2.84408 0.79127 0.86951 -1.24253 2.98785 -1.11072 0.93812 3.13897 -1.09538 0.93517 2.98400 -0.20563 2.16406 -2.27927 1.85656 -2.05694 -0.21708 -2.30064 0.06905 1.90891 1.48886 -0.87199 -2.82039 -0.46928 -2.83013 1.50465 1.10768 -0.97043 -3.07195 -0.88013 -2.95825 1.22343 -3.06269 1.14238 -0.95913 -1.08158 2.71890 0.82469 -2.72641 1.07406 -0.82015 1.07853 -2.72378 -0.82328 2.72277 -1.07955 0.82096 0.82093 -1.07140 2.72324 -0.82315 -2.71549 1.07916 -3.12774 -0.83488 0.83388 -1.23319 1.05966 2.72842 1.25121 -2.73911 -1.07036 3.12825 0.83593 -0.83448 1.22962 -1.06270 -2.73311 -1.25521 2.73565 1.06525 3.14105 -1.23471 1.24266 -0.83385 1.07357 -2.73225 0.83341 2.74083 -1.06498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000045 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.534232e-11 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 22 22 22 25 26 26 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 25 19 22 26 20 21 25 23 24 25 26 27 28 1.5835 1.0993 1.1012 1.5178 1.5618 1.5372 1.5545 1.1016 1.1014 1.1008 1.1005 1.1006 1.5249 1.1048 1.1015 1.5335 1.4122 1.0949 2.1844 1.5258 1.5247 1.525 1.0951 1.0949 1.5105 1.095 1.095 1.5128 1.5085 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 22 18 18 18 20 20 21 18 18 18 23 23 24 16 16 16 19 19 22 18 18 18 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 25 17 25 25 22 26 26 20 21 25 21 25 25 23 24 25 24 25 25 19 22 26 22 26 26 25 27 28 27 28 28 112.0949 111.4151 97.4631 108.3924 113.4973 113.74 100.5395 110.8617 113.1008 98.6416 117.7405 114.3733 104.9402 111.7074 111.2035 111.8041 109.9602 107.2755 113.425 114.1311 91.3769 109.2521 114.0945 113.7649 110.6805 113.8917 99.336 107.3178 115.0431 110.642 103.7728 111.351 105.9684 105.5435 117.9881 104.2427 118.9392 112.5875 96.434 93.9084 93.9176 93.9547 117.1701 117.5002 63.9826 114.3996 117.6135 117.1211 117.3323 117.3703 63.953 114.3175 117.4525 117.3997 121.1632 121.2075 122.2975 95.0165 95.2144 95.1109 64.0464 117.6127 117.2846 117.0416 117.433 114.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 26 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 18 18 20 20 20 21 21 21 18 18 18 23 23 23 24 24 24 16 16 16 19 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 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 25 25 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 25 15 17 25 15 17 25 11 17 25 11 17 25 19 22 26 19 22 26 19 22 26 20 21 25 20 21 25 23 24 25 23 24 25 25 27 28 25 27 28 16 22 26 16 22 26 16 22 26 16 19 26 16 19 26 16 19 26 18 27 28 18 27 28 18 27 -126.2047 -4.8727 114.9477 112.127 -126.541 -6.7206 -7.0505 114.2816 -125.898 44.2413 -69.3335 162.3151 48.7403 -73.1391 173.2861 -31.0586 -152.3272 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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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3.916371 5.630635 4.360772 3.238005 3.352946 1.524693 2.229292 2.531018 3.242043 0.000000 6.023295 4.898766 6.007697 6.237772 6.941529 6.130713 6.975697 4.948195 4.399540 6.010207 3.505806 2.819463 3.756949 5.365557 4.770363 3.624776 3.893903 2.248767 2.531187 2.335849 3.625742 1.095029 0.000000 5.971769 5.573406 6.295032 5.880653 6.911781 6.290781 7.363432 5.568327 5.261582 6.622822 4.113672 3.886987 4.201650 6.291315 4.868425 3.636127 3.408751 2.249145 3.242542 3.625704 4.177841 1.094954 1.839972 0.000000 4.397471 4.056934 4.884583 4.618563 5.182255 5.238741 5.855764 3.599820 3.219040 4.579687 2.961638 2.791030 3.611192 4.872609 3.022479 2.184393 2.550786 1.608611 1.510463 2.239248 2.233401 1.512820 2.239448 2.238783 0.000000 5.113714 5.339358 5.943200 5.167094 5.760184 6.309978 6.901312 4.664018 4.326462 5.498243 4.354071 4.293949 4.948388 6.239143 3.830782 3.250948 3.302728 1.524961 2.229654 3.242462 2.531785 2.229554 3.242367 2.532808 1.508538 0.000000 5.080457 5.573994 6.095100 5.207943 5.534016 6.605164 6.957738 4.630789 4.304708 5.290605 4.855445 4.857582 5.584582 6.499128 3.815740 3.639095 3.805318 2.251993 2.531573 3.626390 2.337046 3.242023 4.177106 3.627172 2.230637 1.094732 0.000000 5.463969 5.921754 6.346578 5.295217 6.164539 6.558994 7.358573 5.416788 5.219998 6.273207 4.824267 4.887961 5.220144 6.867204 4.376102 3.648330 3.357089 2.248350 3.242299 4.177322 3.626357 2.531526 3.626248 2.338141 2.235257 1.094892 1.840455 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4818,1.3579,-.2697;2.1334,-1.057,.2488;3.1401,-.0735,-.4282;2.391,1.8803,-1.2327;3.0621,1.9936,.4171;3.3121,-.3279,-1.4859;4.1142,-.1224,.0823;1.5394,-.147,1.3361;.6842,-.5961,1.8633;2.2735,.2106,2.074;.8612,-1.2362,-.6264;.158,-1.9443,-.1522;1.0673,-1.6095,-1.642;2.6012,-2.0013,.5697;1.1506,.9008,.2986;.3836,.2202,-.6723;.2402,.6832,-1.6541;-3.2892,.0055,.2501;-2.1735,-.3796,1.217;-2.0492,-1.4448,1.4385;-1.9914,.2838,2.0688;-2.689,-.772,-.9161;-2.5852,-1.8557,-.7976;-2.962,-.4531,-1.9274;-1.7327,.1089,-.1427;-2.6304,1.3212,-.1506;-2.4671,2.0665,.6344;-2.9013,1.742,-1.1244; 2.2731870 0.5709896 0.5515753 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= 260 259 259 259 260 MxSgAt= 28 MxSgA2= 28. 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548528. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 9.03D+01 2.16D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.60D+00 2.19D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 1.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-04 1.51D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.12D-06 9.76D-05. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 7.09D-09 1.21D-05. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.06D-11 5.24D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.85D-13 9.75D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.34D-15 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 615 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.604 2.150 114.676 3.011 0.545 110.079 246.735 4.655 132.187 -0.437 1.289 131.675 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 C C C H H H H C H H C H H H C C H C C H H C H H C C H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 13 13 1 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00070 0.00158 0.00202 0.00007 0.00055 -0.00007 0.00024 -0.00025 0.00015 0.00000 0.00149 -0.00002 -0.00006 0.00086 0.00310 -0.00401 -0.00006 -0.00782 -0.00007 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00920 -0.00010 0.00000 0.00000 -0.00025 0.00056 0.00072 0.00002 0.00020 -0.00002 0.00009 -0.00009 0.00005 0.00000 0.00053 -0.00001 -0.00002 0.00031 0.00111 -0.00143 -0.00002 -0.00279 -0.00003 0.00000 0.00000 -0.00000 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-0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 C 13 0.9308 0.154 0.3316 -0.3273 0.755 0.5681 -0.1629 -0.6373 0.7532 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.5112 0.8494 -0.1312 0.742 -0.5132 -0.4313 0.4336 -0.1231 0.8926 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 0.7907 -0.0854 -0.6062 0.5366 -0.3799 0.7535 0.2946 0.9211 0.2545 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 0.636 -0.4602 0.6195 -0.4601 0.4183 0.7831 0.6195 0.7831 -0.0542 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.8844 -0.4316 0.1777 0.4523 0.6982 -0.555 0.1155 0.5712 0.8127 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 H 1 0.3748 0.4334 0.8196 0.7199 0.421 -0.5518 -0.5842 0.7968 -0.1542 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 0.8329 0.4665 0.2978 0.0503 -0.5997 0.7987 -0.5512 0.6502 0.5229 -0.0 -0.0 0.0 -0.002 -0.002 0.004 -0.001 -0.001 0.001 -0.001 -0.001 0.001 15 C 13 0.8977 -0.0655 -0.4358 -0.1488 0.8857 -0.4398 0.4148 0.4596 0.7853 -0.0 0.0 0.0 -0.002 0.001 0.001 -0.001 0.0 0.0 -0.001 0.0 0.0 16 C 13 -0.34 -0.5944 0.7287 0.7367 -0.65 -0.1866 0.5846 0.4734 0.6589 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.9823 -0.0055 -0.1873 -0.11 0.7921 -0.6004 0.1517 0.6103 0.7775 -0.0 0.0 0.0 -0.004 0.002 0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 18 C 13 0.8765 -0.299 0.3772 0.1064 0.8846 0.454 -0.4694 -0.3579 0.8072 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 C 13 -0.6513 0.6997 -0.2935 0.1168 0.4747 0.8724 0.7497 0.5339 -0.3909 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 0.7131 -0.0125 0.7009 -0.0108 0.9995 0.0288 -0.701 -0.0281 0.7127 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 0.6782 -0.3107 -0.666 -0.0764 0.8715 -0.4843 0.7309 0.3793 0.5673 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 C 13 -0.5115 0.6944 0.5061 0.1449 -0.5109 0.8473 0.847 0.5068 0.1607 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 H 1 -0.4436 0.0172 0.896 0.01 0.9998 -0.0143 0.8962 -0.0026 0.4437 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.175 0.3414 0.9235 -0.0637 0.9399 -0.3354 0.9825 1.0E-4 -0.1862 -0.0 -0.0 0.0 -0.001 -0.001 0.002 -0.0 -0.0 0.001 -0.0 -0.0 0.001 25 C 13 0.8018 0.5774 -0.1542 0.1874 0.002 0.9823 -0.5675 0.8165 0.1066 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 C 13 0.634 0.717 0.2898 0.1106 -0.4549 0.8836 0.7654 -0.5282 -0.3677 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 H 1 1.56902115e+00 6.75147781e-02 1.15638955e-02 2.27603927e+02 2.15034849e+00 1.14676168e+02 3.01121975e+00 5.45351661e-01 1.10079248e+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 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 1 1 6 1 1 6 6 1 1 0.025554392 -0.021952023 -0.015805447 -0.009678487 -0.006983241 -0.028226488 -0.023933595 0.014205585 0.025636471 0.003742058 0.012756064 -0.019596579 0.016009185 -0.012051235 0.014189454 0.004059245 0.008465397 -0.020745357 0.003089029 -0.023453659 0.008482690 -0.010095208 -0.017810615 -0.009348278 -0.022009864 0.006884968 -0.001285434 0.020055623 -0.007738339 0.006785810 0.011937727 -0.007409663 0.009903503 -0.023752512 -0.000844898 0.007553614 0.000320450 -0.006933044 -0.020731050 -0.007286633 -0.024208439 0.002852848 0.050668477 0.086586515 0.098221130 -0.032876626 -0.020949275 -0.039047003 -0.001781896 0.018084885 -0.020303910 0.042282280 -0.068518650 -0.019721624 0.028523322 0.017897067 -0.045299994 -0.019015430 -0.009181667 -0.012194830 0.017241856 0.004737160 0.016613180 0.029694505 -0.007957368 0.046740130 -0.018604813 -0.014602309 0.005700809 0.016913438 0.012832613 -0.011809189 -0.065355549 0.103772357 0.032625072 -0.042074599 -0.037073804 -0.011647083 0.003354028 -0.006166934 0.023332055 0.003019594 0.007612551 -0.022874500 0.103772357 0.028720229 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548528. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 3.30D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 8.14D+01 2.10D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D+00 1.88D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.69D-02 1.66D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D-04 1.56D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.04D-06 9.62D-05. 82 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.86D-09 5.60D-06. 18 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.40D-11 5.04D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D-13 3.52D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.96D-16 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 608 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1960 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 3.13D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 6.78D+01 1.79D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.48D+00 3.81D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.74D-02 3.56D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.97D-04 2.75D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.78D-06 2.90D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.87D-08 2.39D-05. 47 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.80D-10 1.72D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.50D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.91D-14 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 642 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3765 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D+02 8.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.03D+01 1.42D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.88D+00 3.27D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.43D-02 2.89D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.83D-04 2.23D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.38D-06 1.73D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.87D-08 1.40D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D-10 1.08D-06. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D-12 9.11D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.18D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.15D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3272 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.27D+02 8.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.58D+01 1.84D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.76D+00 3.24D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.38D-02 3.50D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.43D-04 2.80D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.99D-06 1.85D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.09D-08 1.76D-05. 47 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.19D-10 1.20D-06. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D-12 8.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.07D-14 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3987 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.07D+02 7.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.81D+01 1.63D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.45D+00 2.66D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.72D-02 2.81D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.01D-04 2.22D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.15D-06 1.42D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.20D-08 1.41D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.18D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.88D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.27D-14 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5376 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D+02 7.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.58D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.45D+00 2.45D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.75D-02 2.74D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.05D-04 2.24D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.10D-06 1.59D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.17D-08 1.93D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D-10 1.09D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.63D-12 7.90D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.29D-14 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5268 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.64D-02 2.79D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.30D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.95D-06 1.54D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.07D-08 2.07D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.14D-10 1.13D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D-12 8.42D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D-14 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5273 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 2.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.31D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-06 1.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-08 2.09D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.64D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5274 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 2.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.31D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-06 1.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-08 2.08D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.65D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5274 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 2.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.31D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-06 1.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-08 2.08D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.64D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5273 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 2.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.31D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-06 1.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-08 2.08D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.64D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -466.062567931879 -466.108821839096 -0.046253907217 -466.163122060445 -0.054300221350 -466.171147127522 -0.008025067077 -466.172754077447 -0.001606949925 -466.173693919322 -0.000939841875 -466.173999153236 -0.000305233914 -466.174121396903 -0.000122243667 -466.174221103098 -0.000099706195 -466.174260942895 -0.000039839797 -466.174271921112 -0.000010978217 -466.174273408947 -0.000001487835 -466.174273526064 -0.000000117117 -466.174273559795 -0.000000033731 -466.174273570953 -0.000000011158 -466.174273573713 -0.000000002760 -466.174273574268 -0.000000000555 -466.174273574356 -0.000000000089 -466.174273574363 -0.000000000007 -466.174273574 19 0.5273 4.605687492388e+02 -2.473589512736e+03 8.482510325663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5273 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 2.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.31D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-06 1.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-08 2.08D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.64D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.733 7.903 111.907 4.157 1.144 109.229 181.281 10.337 131.304 0.831 2.066 131.599 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 C C C H H H H C H H C H H H C C H C C H H C H H C C H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 13 13 1 1 -0.03308 0.03198 0.04127 0.00037 0.00021 -0.00032 0.00105 -0.00195 0.00168 0.00090 0.05660 -0.00811 -0.00224 -0.00011 0.28988 -0.18715 0.00565 -0.14184 -0.00306 0.00012 0.00026 -0.00211 0.00001 0.00015 0.02423 -0.00312 0.00033 0.00028 -18.59635 17.97396 23.19818 0.81852 0.46073 -0.72592 2.34505 -1.09509 3.75439 2.00682 31.81626 -18.13633 -4.99964 -0.23959 162.93937 -105.19667 12.63218 -79.72908 -1.71823 0.26744 0.59077 -1.18532 0.01619 0.33817 13.62212 -1.75161 0.73473 0.62660 -6.63564 6.41355 8.27769 0.29207 0.16440 -0.25902 0.83677 -0.39075 1.33966 0.71608 11.35283 -6.47149 -1.78399 -0.08549 58.14082 -37.53679 4.50748 -28.44932 -0.61311 0.09543 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7.901143 18.193055 0.102573e+07 6.011034 13.840917 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7958 -0.6145 -0.7022 1.2264 -80.5954 -73.1482 -71.1490 -0.6378 2.0580 -0.6115 -5.6312 1.8160 3.8152 -0.6378 2.0580 -0.6115 51.6870 -4.0707 -3.7300 -6.1099 3.2636 -8.3497 -2.5390 1.3089 -0.6276 0.2516 -2542.1494 -462.0243 -366.3160 -6.1269 57.1270 -3.3180 -3.1443 3.4729 -0.0490 -451.1711 -434.5757 -136.4110 1.3837 0.2119 -2.2195 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -466.1742736 0.52735 0. 0.071906 7.762E-9 1.153E-6 0.2458912 0.2561591 -465.9181145 -465.9171703 -465.9651683 C01 [X(C12H16)] 0.0240854 -0.3321903 -0.3491273 0.4113055 -0.2736797 0.0492039 0.0156208 0.0272401 -0.0454781 0.0905476 -0.0476958 0.1524021 0.112047 0.0624768 -0.0005075 0.1110655 0.2117293 0.0152127 -0.0184271 0.0047558 -0.0332055 -0.0669642 0.0741707 -0.0038171 0.0742579 -0.0057938 -0.0047705 0.0142942 -0.0152758 0.1050404 -0.0307945 -0.0269275 0.0276111 -0.0743601 0.0028143 0.0532615 0.1162958 0.0492267 -0.0365519 -0.1121774 0.0641908 -0.0734087 0.0854634 -0.0255461 0.0300698 -0.1342824 0.0306644 -0.0434992 0.0259485 -0.0118771 0.0025043 0.002786 0.0147542 0.0068098 0.0541395 -0.089084 -0.1443168 0.0110464 0.0473914 -0.0168864 0.1087755 -0.18341 0.0192406 -0.0243681 0.0538543 0.0285365 -0.0363825 -0.0254494 0.0701234 -0.0317521 -0.0842705 0.041155 0.2460408 -0.2690198 0.1132288 -0.0840088 0.0306435 0.0942208 0.0532592 0.0464224 -0.0509081 0.0395452 -0.0157229 -0.0004522 0.0077676 0.0703113 -0.1022247 0.0527048 -0.0190673 0.0793358 -0.0598864 0.0715011 -0.0559701 0.2344575 -0.095716 0.0708121 -0.0668232 0.0318141 -0.0009864 -0.026781 0.0476174 0.0827883 -0.141693 -0.0307549 -0.0067631 0.0736806 0.0171967 0.0078505 0.0821457 -0.0069098 0.0394539 0.0513083 0.0062643 0.0087491 -0.0100289 0.0021245 -0.0392473 -0.0292772 -0.0377008 -0.1394002 -0.0331362 -0.1234797 0.0012466 -0.0573509 -0.2013616 0.0006996 0.0327296 -0.0355097 0.0628322 -0.0998269 0.0262648 -0.0054939 -0.6781212 0.4543911 -0.2854982 -0.2190029 0.0154458 -0.1222777 -0.3440665 0.3223731 -0.1814144 0.4112124 -0.2961311 0.1846814 -0.2490964 0.2260593 0.0185402 0.0205 -0.0830113 0.0654941 -0.0360347 -0.0110632 -0.005192 0.0453785 0.0703913 -0.0575694 -0.7558421 0.9303445 0.0865839 0.8658377 -1.1440433 -0.1001319 0.3347363 -0.4207947 -0.0676818 0.215152 -0.1890598 -0.0510713 -0.0931936 0.1589217 0.0172085 -0.1665023 0.1761886 0.0995999 0.0011319 -0.0823024 0.0002935 -0.0922868 0.012478 0.032564 -0.0317887 -0.0168235 0.038769 0.0334058 -0.0130986 -0.0838914 -0.0332616 0.0682108 0.0195791 -0.0181397 0.0180612 -0.0405405 0.2868378 -0.2687789 0.0399267 -0.1814417 0.2668493 -0.0258383 0.0644585 -0.0773325 0.1193074 -0.0083216 -0.0614342 -0.0463537 -0.0998461 0.0200992 -0.021779 -0.0132523 0.0211455 0.0325094 0.0492617 -0.0489546 0.0420902 -0.024288 0.0346385 0.0712132 -0.0170641 0.0597087 -0.0410212 0.0799091 -0.192972 0.0699073 -0.1798612 0.1285009 -0.0832946 -0.0226125 0.0167604 -0.1325332 0.1034623 0.0077128 -0.0145314 -0.1468083 0.3969493 0.0138862 -0.0669484 0.1056476 0.0750057 0.0249122 -0.0543938 -0.0489632 -0.0034356 0.0589011 0.0342563 -0.0671842 -0.0228968 -0.0321279 0.0447603 -0.0602542 0.0065599 -0.0457696 0.0166514 0.0361001 0.044302 0.0877381 -0.0208663 139.6830258|-37.4154289|158.6500013|1.7353298|-0.3712687|109.5358709 -0.000002619 -0.000001121 0.000000041 0.000000721 0.000000311 -0.000000971 -0.000000291 0.000000402 -0.000000650 0.000000072 0.000000514 0.000000579 -0.000000286 -0.000000096 0.000000285 0.000000549 0.000000458 -0.000000230 0.000000178 0.000000256 -0.000000655 0.000000327 -0.000001153 -0.000002116 -0.000000011 -0.000000606 -0.000000573 -0.000000297 -0.000000483 -0.000000528 0.000001221 -0.000000946 -0.000000517 0.000000471 -0.000000141 -0.000000678 0.000000601 0.000000352 -0.000000364 0.000000330 0.000000163 -0.000001215 0.000003394 0.000004145 0.000004691 -0.000003801 0.000000760 -0.000000908 0.000000628 -0.000000101 0.000000373 -0.000000060 -0.000000598 0.000000371 -0.000000848 0.000000430 0.000000121 -0.000000277 -0.000000440 -0.000000407 -0.000000664 -0.000000652 0.000000049 -0.000000151 0.000000579 0.000000494 0.000000211 0.000000153 -0.000000117 0.000000209 0.000000376 0.000000521 0.000002222 -0.000002431 -0.000000565 -0.000000893 0.000000233 0.000000952 -0.000000668 -0.000000414 0.000000912 -0.000000265 0.000000048 0.000001103 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1357,-1.1498,.0514;-3.3989,-2.1923,-.0623;-1.92,-2.4018,-.5186;-.5762,-.6203,-.7329;-.4296,-1.4443,.8434;-1.8359,-2.4707,-1.6146;-1.5274,-3.3415,-.1009;-3.1812,-1.4407,1.2608;-4.1122,-1.0561,1.7038;-2.6289,-2.0159,2.0194;-4.0716,-1.0488,-.8726;-5.1221,-.9135,-.5581;-4.0741,-1.2153,-1.9614;-3.9783,-3.1288,-.0308;-2.3394,-.3787,.5616;-3.1301,.1042,-.5042;-2.6443,.6512,-1.3188;-5.4732,2.8916,.5571;-5.3646,1.5731,1.3171;-6.2108,.8818,1.2427;-4.8832,1.5944,2.3002;-5.5643,2.2178,-.8076;-6.4172,1.5543,-.9848;-5.2612,2.8053,-1.6804;-4.4698,1.717,.1088;-3.9634,3.0897,.476;-3.4124,3.1816,1.4175;-3.5827,3.7203,-.3341; Gaussian 16 GINC-N7364 ZW519 ABO_H-TS ES64L-G16RevC.02 78 C1[X(C12H16)] 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 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1357,-1.1498,.0514;-3.3989,-2.1923,-.0623;-1.92,-2.4018,-.5186;-.5762,-.6203,-.7329;-.4296,-1.4443,.8434;-1.8359,-2.4707,-1.6146;-1.5274,-3.3415,-.1009;-3.1812,-1.4407,1.2608;-4.1122,-1.0561,1.7038;-2.6289,-2.0159,2.0194;-4.0716,-1.0488,-.8726;-5.1221,-.9135,-.5581;-4.0741,-1.2153,-1.9614;-3.9783,-3.1288,-.0308;-2.3394,-.3787,.5616;-3.1301,.1042,-.5041;-2.6443,.6512,-1.3188;-5.4732,2.8916,.5571;-5.3646,1.5731,1.3171;-6.2108,.8818,1.2427;-4.8832,1.5944,2.3002;-5.5643,2.2178,-.8076;-6.4172,1.5543,-.9848;-5.2612,2.8053,-1.6804;-4.4698,1.717,.1088;-3.9634,3.0897,.476;-3.4124,3.1816,1.4175;-3.5827,3.7203,-.3341; ABO_H-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 1 1 12 1 1 12 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 1 1 0 0 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "ABO_H-TS.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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 22 22 22 25 26 26 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 25 19 22 26 20 21 25 23 24 25 26 27 28 1.5835 1.0993 1.1012 1.5178 1.5618 1.5372 1.5545 1.1016 1.1014 1.1008 1.1005 1.1006 1.5249 1.1048 1.1015 1.5335 1.4122 1.0949 2.1844 1.5258 1.5247 1.525 1.0951 1.0949 1.5105 1.095 1.095 1.5128 1.5085 1.0947 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 22 18 18 18 20 20 21 18 18 18 23 23 24 16 16 16 19 19 22 18 18 18 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 25 17 25 25 22 26 26 20 21 25 21 25 25 23 24 25 24 25 25 19 22 26 22 26 26 25 27 28 27 28 28 112.0949 111.4151 97.4631 108.3924 113.4973 113.74 100.5395 110.8617 113.1008 98.6416 117.7405 114.3733 104.9402 111.7074 111.2035 111.8041 109.9602 107.2755 113.425 114.1311 91.3769 109.2521 114.0945 113.7649 110.6805 113.8917 99.336 107.3178 115.0431 110.642 103.7728 111.351 105.9684 105.5435 117.9881 104.2427 118.9392 112.5875 96.434 93.9084 93.9176 93.9547 117.1701 117.5002 63.9826 114.3996 117.6135 117.1211 117.3323 117.3703 63.953 114.3175 117.4525 117.3997 121.1632 121.2075 122.2975 95.0165 95.2144 95.1109 64.0464 117.6127 117.2846 117.0416 117.433 114.3933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 26 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 18 18 20 20 20 21 21 21 18 18 18 23 23 23 24 24 24 16 16 16 19 19 19 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 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 25 25 25 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 25 15 17 25 15 17 25 11 17 25 11 17 25 19 22 26 19 22 26 19 22 26 20 21 25 20 21 25 23 24 25 23 24 25 25 27 28 25 27 28 16 22 26 16 22 26 16 22 26 16 19 26 16 19 26 16 19 26 18 27 28 18 27 28 18 27 28 -126.2047 -4.8727 114.9477 112.127 -126.541 -6.7206 -7.0505 114.2816 -125.898 44.2413 -69.3335 162.3151 48.7403 -73.1391 173.2861 -31.0586 -152.3272 88.6222 72.501 -48.7676 -167.8182 -157.5064 81.225 -37.8256 171.814 -62.1822 54.7199 58.5692 -175.427 -58.5249 -64.9043 61.0995 178.0015 179.137 58.1261 -59.4914 -76.0353 162.9537 45.3363 49.8195 -71.1914 171.1911 -63.6396 53.7504 179.8496 -62.7604 53.5809 170.9709 -11.7816 123.9919 -130.5923 106.3727 -117.8538 -12.438 -131.817 3.9564 109.3722 85.3057 -49.9614 -161.597 -26.8877 -162.1548 86.2096 63.4652 -55.6017 -176.0097 -50.4279 -169.4948 70.0973 -175.4796 65.4535 -54.9545 -61.9699 155.7813 47.2511 -156.212 61.5393 -46.9909 61.7957 -156.0611 -47.1702 156.003 -61.8537 47.0372 47.036 -61.3871 156.0303 -47.1629 -155.5859 61.8314 -179.2059 -47.8352 47.7778 -70.6565 60.7142 156.3272 71.6895 -156.9398 -61.3268 179.2355 47.8952 -47.8122 70.4519 -60.8884 -156.5958 -71.9183 156.7415 61.0341 179.9692 -70.7437 71.1994 -47.7763 61.5108 -156.5462 47.7508 157.038 -61.019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05316 0.00095 0.00395 0.00558 0.00606 0.00775 0.01708 0.01896 0.02233 0.02278 0.02677 0.02749 0.02762 0.02820 0.02898 0.02927 0.03033 0.03083 0.03683 0.03695 0.03807 0.03839 0.03952 0.03969 0.04238 0.04387 0.04468 0.04936 0.05272 0.05425 0.05501 0.05535 0.05739 0.05744 0.05842 0.05966 0.06293 0.06642 0.06849 0.07341 0.07589 0.08607 0.09347 0.09427 0.09595 0.10017 0.10884 0.12415 0.12647 0.12796 0.16824 0.20072 0.20102 0.21349 0.22335 0.23696 0.24553 0.24723 0.26845 0.28204 0.29671 0.32765 0.33215 0.33773 0.33873 0.33943 0.34018 0.34177 0.34291 0.34443 0.34600 0.35563 0.35618 0.35730 0.35763 0.35822 0.35859 0.35902 R19 R17 A36 A61 A51 1 0.90054 -0.15215 -0.08795 -0.07564 -0.07508 A45 D58 D36 D49 D56 Angle between quadratic step and forces= 67.11 degrees. 1 2 0.00002206 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 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 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 2.99237 2.07741 2.08089 2.86826 2.95137 2.90492 2.93762 2.08174 2.08133 2.08021 2.07956 2.07980 2.88171 2.08786 2.08153 2.89781 2.66859 2.06914 4.12790 2.88326 2.88125 2.88176 2.06950 2.06902 2.85436 2.06931 2.06916 2.85882 2.85072 2.06874 2.06905 1.95642 1.94456 1.70105 1.89180 1.98090 1.98514 1.75475 1.93490 1.97398 1.72162 2.05496 1.99619 1.83155 1.94966 1.94087 1.95135 1.91917 1.87231 1.97964 1.99196 1.59483 1.90681 1.99132 1.98557 1.93174 1.98779 1.73374 1.87305 2.00788 1.93107 1.81118 1.94344 1.84950 1.84208 2.05928 1.81938 2.07588 1.96502 1.68309 1.63901 1.63917 1.63982 2.04500 2.05076 1.11671 1.99665 2.05274 2.04415 2.04783 2.04850 1.11619 1.99522 2.04993 2.04901 2.11470 2.11547 2.13449 1.65835 1.66181 1.66000 1.11782 2.05273 2.04700 2.04276 2.04959 1.99654 -2.20269 -0.08504 2.00622 1.95699 -2.20856 -0.11730 -0.12305 1.99459 -2.19734 0.77216 -1.21010 2.83293 0.85068 -1.27652 3.02441 -0.54207 -2.65861 1.54675 1.26538 -0.85115 -2.92898 -2.74900 1.41764 -0.66018 2.99872 -1.08528 0.95504 1.02222 -3.06178 -1.02145 -1.13279 1.06639 3.10671 3.12653 1.01449 -1.03832 -1.32707 2.84408 0.79127 0.86951 -1.24253 2.98785 -1.11072 0.93812 3.13897 -1.09538 0.93516 2.98400 -0.20563 2.16407 -2.27927 1.85655 -2.05694 -0.21708 -2.30064 0.06905 1.90891 1.48886 -0.87199 -2.82040 -0.46928 -2.83014 1.50464 1.10768 -0.97043 -3.07195 -0.88013 -2.95824 1.22343 -3.06270 1.14238 -0.95914 -1.08158 2.71890 0.82469 -2.72641 1.07406 -0.82015 1.07854 -2.72378 -0.82328 2.72277 -1.07955 0.82095 0.82093 -1.07141 2.72324 -0.82315 -2.71549 1.07916 -3.12773 -0.83488 0.83388 -1.23319 1.05966 2.72842 1.25122 -2.73912 -1.07035 3.12825 0.83593 -0.83448 1.22962 -1.06270 -2.73311 -1.25521 2.73566 1.06525 3.14106 -1.23471 1.24266 -0.83385 1.07357 -2.73225 0.83341 2.74083 -1.06498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2.99237 2.07741 2.08089 2.86826 2.95136 2.90491 2.93762 2.08174 2.08133 2.08021 2.07956 2.07980 2.88172 2.08786 2.08153 2.89780 2.66859 2.06914 4.12795 2.88325 2.88125 2.88175 2.06950 2.06902 2.85436 2.06930 2.06916 2.85882 2.85073 2.06874 2.06905 1.95642 1.94456 1.70106 1.89180 1.98090 1.98513 1.75475 1.93490 1.97398 1.72162 2.05496 1.99619 1.83155 1.94966 1.94087 1.95135 1.91917 1.87231 1.97964 1.99196 1.59484 1.90681 1.99132 1.98557 1.93174 1.98779 1.73374 1.87305 2.00788 1.93107 1.81116 1.94342 1.84949 1.84209 2.05928 1.81939 2.07588 1.96502 1.68308 1.63902 1.63918 1.63983 2.04500 2.05077 1.11670 1.99665 2.05274 2.04415 2.04783 2.04850 1.11619 1.99522 2.04993 2.04901 2.11470 2.11547 2.13449 1.65835 1.66180 1.66000 1.11782 2.05273 2.04700 2.04276 2.04959 1.99654 -2.20270 -0.08505 2.00620 1.95698 -2.20856 -0.11730 -0.12306 1.99458 -2.19734 0.77215 -1.21008 2.83293 0.85070 -1.27652 3.02443 -0.54207 -2.65861 1.54676 1.26539 -0.85115 -2.92897 -2.74900 1.41765 -0.66018 2.99872 -1.08529 0.95504 1.02223 -3.06178 -1.02145 -1.13279 1.06639 3.10672 3.12653 1.01449 -1.03832 -1.32706 2.84408 0.79127 0.86952 -1.24252 2.98785 -1.11071 0.93810 3.13897 -1.09540 0.93517 2.98399 -0.20564 2.16405 -2.27929 1.85654 -2.05695 -0.21711 -2.30066 0.06904 1.90888 1.48886 -0.87200 -2.82038 -0.46926 -2.83012 1.50468 1.10769 -0.97042 -3.07193 -0.88013 -2.95825 1.22342 -3.06268 1.14238 -0.95913 -1.08157 2.71890 0.82469 -2.72641 1.07406 -0.82015 1.07853 -2.72378 -0.82328 2.72277 -1.07955 0.82096 0.82094 -1.07140 2.72324 -0.82315 -2.71549 1.07916 -3.12774 -0.83488 0.83388 -1.23320 1.05966 2.72842 1.25121 -2.73911 -1.07035 3.12826 0.83593 -0.83448 1.22963 -1.06270 -2.73311 -1.25520 2.73565 1.06525 3.14105 -1.23471 1.24266 -0.83385 1.07356 -2.73225 0.83341 2.74083 -1.06498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000106 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.338791e-10 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 248 A 248 412 260 44 44 698.6168310661 28 28 28 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 -0.0213737100 0.000000 2.494364 0.000000 1.583495 1.561797 0.000000 1.099320 3.299801 2.241766 0.000000 1.101158 3.193247 2.234574 1.784643 0.000000 2.238450 2.220388 1.101393 2.405935 3.012183 0.000000 2.231619 2.196531 1.100802 2.951150 2.386723 1.773393 0.000000 2.394010 1.537216 2.383386 3.381392 2.783060 3.337486 2.863946 0.000000 3.405728 2.217895 3.399380 4.316360 3.801663 4.265541 3.893739 1.100458 0.000000 2.617760 2.226578 2.663239 3.706224 2.558626 3.747228 2.732400 1.100584 1.794711 0.000000 3.079455 1.554523 2.566113 3.524299 4.045327 2.751479 3.510671 2.344712 2.576734 3.373418 0.000000 4.039575 2.202346 3.531211 4.558643 4.925945 3.786785 4.361858 2.711734 2.481259 3.751634 1.104846 0.000000 3.562217 2.239828 2.851178 3.754772 4.604481 2.589521 3.803663 3.351225 3.668893 4.310004 1.101497 1.777217 0.000000 3.464539 1.101608 2.236698 4.284786 4.024276 2.744306 2.461086 2.270028 2.706028 2.694906 2.245771 2.548262 2.719884 0.000000 1.517818 2.191146 2.331436 2.200640 2.205007 3.060390 3.142686 1.524938 2.215087 2.211198 2.346535 3.046797 3.174020 3.255709 0.000000 2.420472 2.354027 2.782874 2.664497 3.392064 3.088407 3.821539 2.346162 2.680707 3.333797 1.533455 2.237523 2.180753 3.375709 1.412155 0.000000 2.719690 3.199028 3.238125 2.497364 3.737717 3.238408 4.321159 3.364344 3.769122 4.272827 2.264132 3.027593 2.437418 4.210288 2.165516 1.094942 0.000000 5.950041 5.525641 6.465480 6.162664 6.657307 6.833818 7.406372 4.951547 4.330370 5.857663 4.419882 3.980689 5.016679 6.230985 4.529450 3.792921 4.067137 0.000000 5.186534 4.465993 5.570890 5.651773 5.803730 6.115499 6.394400 3.722055 2.937845 4.567095 3.652521 3.123848 4.493235 5.083896 3.678648 3.235405 3.898517 1.525754 0.000000 5.594888 4.365732 5.682818 6.156891 6.244336 6.208279 6.447897 3.817443 2.893486 4.672251 3.574561 2.766083 4.385108 4.763420 4.127989 3.625815 4.397066 2.247937 1.095132 0.000000 5.160548 4.703571 5.717976 5.714392 5.584778 6.413789 6.433456 3.631654 2.824047 4.265528 4.208500 3.810062 5.168180 5.344177 3.658775 3.627440 4.358845 2.251535 1.094879 1.840846 0.000000 5.629465 4.969209 5.891051 5.739460 6.519289 6.044347 6.906636 4.831361 4.374268 5.876418 3.592061 3.172158 3.916371 5.630635 4.360772 3.238005 3.352946 1.524693 2.229292 2.531018 3.242043 0.000000 6.023295 4.898766 6.007697 6.237772 6.941529 6.130713 6.975697 4.948195 4.399540 6.010207 3.505806 2.819463 3.756949 5.365557 4.770363 3.624776 3.893903 2.248767 2.531187 2.335849 3.625742 1.095029 0.000000 5.971769 5.573406 6.295032 5.880653 6.911781 6.290781 7.363432 5.568327 5.261582 6.622822 4.113672 3.886987 4.201650 6.291315 4.868425 3.636127 3.408751 2.249145 3.242542 3.625704 4.177841 1.094954 1.839972 0.000000 4.397471 4.056934 4.884583 4.618563 5.182255 5.238741 5.855764 3.599820 3.219040 4.579687 2.961638 2.791030 3.611192 4.872609 3.022479 2.184393 2.550786 1.608611 1.510463 2.239248 2.233401 1.512820 2.239448 2.238783 0.000000 5.113714 5.339358 5.943200 5.167094 5.760184 6.309978 6.901312 4.664018 4.326462 5.498243 4.354071 4.293949 4.948388 6.239143 3.830782 3.250948 3.302728 1.524961 2.229654 3.242462 2.531785 2.229554 3.242367 2.532808 1.508538 0.000000 5.080457 5.573994 6.095100 5.207943 5.534016 6.605164 6.957738 4.630789 4.304708 5.290605 4.855445 4.857582 5.584582 6.499128 3.815740 3.639095 3.805318 2.251993 2.531573 3.626390 2.337046 3.242023 4.177106 3.627172 2.230637 1.094732 0.000000 5.463969 5.921754 6.346578 5.295217 6.164539 6.558994 7.358573 5.416788 5.219998 6.273207 4.824267 4.887961 5.220144 6.867204 4.376102 3.648330 3.357089 2.248350 3.242299 4.177322 3.626357 2.531526 3.626248 2.338141 2.235257 1.094892 1.840455 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4818,1.3579,-.2697;2.1334,-1.057,.2488;3.1401,-.0735,-.4282;2.391,1.8803,-1.2327;3.0621,1.9936,.4171;3.3121,-.3279,-1.4859;4.1142,-.1224,.0823;1.5394,-.147,1.3361;.6842,-.5961,1.8633;2.2735,.2106,2.074;.8612,-1.2362,-.6264;.158,-1.9443,-.1522;1.0673,-1.6095,-1.642;2.6012,-2.0013,.5697;1.1506,.9008,.2986;.3836,.2202,-.6723;.2402,.6832,-1.6541;-3.2892,.0055,.2501;-2.1735,-.3796,1.217;-2.0492,-1.4448,1.4385;-1.9914,.2838,2.0688;-2.689,-.772,-.9161;-2.5852,-1.8557,-.7976;-2.962,-.4531,-1.9274;-1.7327,.1089,-.1427;-2.6304,1.3212,-.1506;-2.4671,2.0665,.6344;-2.9013,1.742,-1.1244; 2.2731870 0.5709896 0.5515753 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -466.174273574357 -466.174273574 1 0.5273 4.605687497165e+02 -2.473589512315e+03 8.482510316686e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5273 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 7.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 2.44D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 2.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.31D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-06 1.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-08 2.08D-05. 46 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-12 8.64D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.733 7.903 111.907 4.157 1.144 109.229 181.281 10.337 131.304 0.831 2.066 131.599 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 C C C H H H H C H H C H H H C C H C C H H C H H C C H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 13 13 1 1 -0.03308 0.03198 0.04127 0.00037 0.00021 -0.00032 0.00105 -0.00195 0.00168 0.00090 0.05660 -0.00811 -0.00224 -0.00011 0.28988 -0.18715 0.00565 -0.14184 -0.00306 0.00012 0.00026 -0.00211 0.00001 0.00015 0.02423 -0.00312 0.00033 0.00028 -18.59626 17.97394 23.19817 0.81848 0.46068 -0.72592 2.34504 -1.09507 3.75438 2.00680 31.81629 -18.13634 -4.99964 -0.23959 162.93944 -105.19668 12.63218 -79.72894 -1.71833 0.26748 0.59081 -1.18543 0.01623 0.33821 13.62223 -1.75170 0.73476 0.62663 -6.63561 6.41355 8.27768 0.29205 0.16438 -0.25903 0.83677 -0.39075 1.33966 0.71608 11.35284 -6.47150 -1.78400 -0.08549 58.14084 -37.53679 4.50748 -28.44927 -0.61314 0.09544 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0.003323 -0.015173 -0.000124 0.004035 -0.000735 -0.188334 0.184219 -0.017776 0.141721 0.012953 0.001419 -0.002818 0.008419 0.002448 -0.004852 -0.065734 0.018948 0.000826 -0.002137 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 -0.008200 -0.010491 -0.029509 -0.001240 0.004817 -0.001863 -0.001860 -0.005163 0.002266 -0.004887 -0.007349 0.003516 0.002112 -0.001540 -0.422250 -0.021510 0.005810 -0.038205 -0.003376 0.005439 -0.000485 -0.001113 0.003761 -0.000073 0.019693 -0.006911 -0.003888 -0.000725 -0.011933 -0.015956 -0.011007 -0.006434 -0.001187 -0.002141 0.001087 -0.000847 -0.003696 0.004859 0.001542 -0.001218 0.000633 -0.000811 -0.219883 0.278879 0.003727 0.123993 0.009809 -0.001046 -0.004849 0.014947 0.001389 0.002414 -0.051371 0.016262 -0.000761 0.002733 0.000983 0.016749 0.007640 -0.002559 -0.001739 0.002326 0.001069 -0.010747 -0.006356 -0.004821 0.004959 0.002198 0.000297 0.000189 0.292541 0.029892 0.030370 0.009837 0.003170 0.002150 -0.002857 -0.001824 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -466.1742736 0.52735 0. 0.071907 2.582E-9 1.149E-6 0.2458912 0.2561591 -465.9181145 -465.9171703 -465.9651683 -0.8227742,-1.4849089,2.3076831,2.9609442,0.3571268,-1.8634843 C01 [X(C12H16)] 0.0240859 -0.3321897 -0.3491273 0.4113064 -0.2736797 0.0492039 0.0156209 0.0272407 -0.0454779 0.0905477 -0.0476956 0.1524024 0.1120464 0.0624769 -0.0005075 0.1110657 0.2117287 0.0152126 -0.0184272 0.0047557 -0.0332063 -0.0669643 0.0741706 -0.0038172 0.0742579 -0.0057942 -0.0047706 0.0142942 -0.0152759 0.1050404 -0.0307946 -0.0269275 0.0276112 -0.0743602 0.0028142 0.0532615 0.116296 0.0492267 -0.0365521 -0.1121777 0.0641909 -0.0734087 0.0854635 -0.0255462 0.0300698 -0.1342825 0.0306645 -0.0434994 0.0259485 -0.0118771 0.0025042 0.0027859 0.0147542 0.0068099 0.0541395 -0.089084 -0.1443167 0.0110465 0.0473913 -0.0168864 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