Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:0,-.9954,.0544;0,-.8016,1.4292;1.1478,-1.6598,-.3407;-1.1476,-1.6603,-.3406;-.0004,.3444,-.6658;-.833,.9097,-.4868;.832,.91,-.4868;2.1397,1.6615,.8089;-2.1174,1.6737,-.157;-2.1388,1.6591,.8078;-2.8404,1.0872,-.4185;2.116,1.6738,-.1572;2.8399,1.0877,-.4176; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.7000535824 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.140e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:0,-.9954,.0544;0,-.8016,1.4292;1.1478,-1.6598,-.3407;-1.1476,-1.6603,-.3406;-.0004,.3444,-.6658;-.833,.9097,-.4868;.832,.91,-.4868;2.1397,1.6615,.8089;-2.1174,1.6737,-.157;-2.1388,1.6591,.8078;-2.8404,1.0872,-.4185;2.116,1.6738,-.1572;2.8399,1.0877,-.4176; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 930 GEPOL Volume 707.4826 GEPOL Surface-area 533.6587 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85850756 353.70005358 -906.55856114 -1472.67320113 566.11463999 -0.05723283 -1102.35864111 549.50013355 2.00611169 31.000021653085 31.000021653085 62.000043306171 -34.198485582445 -2.843068125349 -37.041553707794 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6160 -681.6142 -681.5790 -531.3971 -531.0677 -531.0605 -192.2518 -35.7017 -34.4146 -34.3368 -31.7192 -31.0024 -30.7033 -17.6643 -17.5541 -16.5286 -16.5046 -16.0073 -15.3071 -15.0660 -13.5257 -13.0294 -12.9456 -12.8044 -12.5831 -12.1280 -11.9985 -11.5095 -11.4594 -10.8163 -10.6995 3.3192 3.7771 5.7238 6.0425 6.4331 6.9482 7.4773 7.7048 9.6187 9.8669 11.0221 12.9763 13.4082 14.9521 22.1695 22.3949 22.8629 24.1061 25.4546 25.6074 26.1891 27.2282 28.6049 29.2142 29.8892 29.9785 31.2627 31.4561 31.6115 31.9045 32.4685 32.5047 32.8179 33.4539 33.5276 34.2437 34.7302 35.1472 35.2199 35.2444 36.1361 36.5962 37.3409 37.5092 40.3962 40.9814 44.9293 45.9489 45.9610 47.1230 47.2696 47.6698 47.7839 47.8080 48.1812 48.5719 48.6104 49.0101 49.0903 51.6319 52.4400 53.3313 54.1880 56.2068 59.5304 64.6269 64.6721 66.7007 67.2334 69.2797 69.6478 72.0324 72.2088 75.0056 78.8046 81.6377 87.8124 88.7677 88.9471 270.0496 688.0374 690.9329 697.6704 890.6203 890.8772 899.0213 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.695957 -0.396434 -0.392606 -0.392587 -0.811212 0.528783 0.528864 0.487233 -0.854696 0.487192 0.487106 -0.854695 0.487097 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.3040 9.3964 9.3926 9.3926 8.8112 0.4712 0.4711 0.5128 8.8547 0.5128 0.5129 8.8547 0.5129 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.6960 -0.3964 -0.3926 -0.3926 -0.8112 0.5288 0.5289 0.4872 -0.8547 0.4872 0.4871 -0.8547 0.4871 3.6800 1.0055 1.0057 1.0057 1.8333 0.7406 0.7405 0.7478 1.7313 0.7478 0.7483 1.7312 0.7483 3.6800 1.0055 1.0057 1.0057 1.8333 0.7406 0.7405 0.7478 1.7313 0.7478 0.7483 1.7312 0.7483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.9708 0.9708 0.7191 0.5314 0.5313 0.2056 0.2056 0.7470 0.7470 0.7473 0.7473 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.003999723 -552.818699998928 -0.00030 0.00248 0.00218 11.88568 -9.31586 2.56982 -0.91081 1.57313 0.66232 2.65380 6.74542 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:0,-.998,.0514;-.0001,-.7969,1.4258;1.1481,-1.6655,-.3404;-1.1476,-1.6661,-.3406;-.0001,.3412,-.6679;-.8329,.9046,-.4855;.8324,.905,-.4849;2.1577,1.6675,.812;-2.1164,1.6703,-.1526;-2.1581,1.6658,.812;-2.8431,1.0954,-.424;2.1154,1.6708,-.1528;2.8424,1.0959,-.4232; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.6133478246 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.148e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:0,-.998,.0514;-.0001,-.7969,1.4258;1.1481,-1.6655,-.3404;-1.1476,-1.6661,-.3406;-.0001,.3412,-.6679;-.8329,.9046,-.4855;.8324,.905,-.4849;2.1577,1.6675,.812;-2.1164,1.6703,-.1526;-2.1581,1.6658,.812;-2.8431,1.0954,-.424;2.1154,1.6708,-.1528;2.8424,1.0959,-.4232; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 932 GEPOL Volume 707.4447 GEPOL Surface-area 533.5518 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85855319 353.61334782 -906.47190102 -1472.54119126 566.06929025 -0.05706223 -1102.35915377 549.50060058 2.00611092 31.000023000331 31.000023000331 62.000046000663 -34.198963741304 -2.843055177039 -37.042018918343 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6175 -681.6157 -681.5726 -531.3993 -531.0523 -531.0511 -192.2558 -35.6949 -34.4102 -34.3309 -31.7236 -31.0031 -30.7111 -17.6630 -17.5701 -16.5348 -16.5148 -16.0038 -15.3057 -15.0607 -13.5452 -13.0216 -12.9455 -12.7964 -12.5702 -12.1239 -11.9949 -11.5082 -11.4537 -10.8165 -10.7035 3.3316 3.7859 5.7473 6.0488 6.4273 6.9443 7.4642 7.6870 9.6174 9.8804 11.0260 12.9528 13.3853 14.9339 22.1629 22.4198 22.8953 24.0938 25.4480 25.6212 26.2158 27.2644 28.5863 29.1915 29.8777 29.9838 31.2784 31.4891 31.5832 31.8893 32.4348 32.5018 32.7961 33.4573 33.5143 34.2602 34.7294 35.1433 35.2204 35.2515 36.1438 36.5834 37.3415 37.4962 40.3938 40.9167 44.9487 45.9328 45.9330 47.1378 47.2653 47.6343 47.7914 47.8015 48.2088 48.5711 48.6098 48.9814 49.0891 51.6154 52.4212 53.3367 54.1792 56.2186 59.5477 64.6833 64.7423 66.7275 67.1710 69.2694 69.6448 72.0818 72.2510 74.9849 78.8013 81.6582 87.7971 88.7582 88.9031 270.0334 688.0072 690.9145 697.6722 890.5933 890.8674 899.0128 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.696276 -0.397160 -0.393075 -0.393064 -0.810497 0.529465 0.529510 0.487163 -0.854917 0.487189 0.486970 -0.854817 0.486957 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.3037 9.3972 9.3931 9.3931 8.8105 0.4705 0.4705 0.5128 8.8549 0.5128 0.5130 8.8548 0.5130 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.6963 -0.3972 -0.3931 -0.3931 -0.8105 0.5295 0.5295 0.4872 -0.8549 0.4872 0.4870 -0.8548 0.4870 3.6799 1.0042 1.0053 1.0053 1.8348 0.7399 0.7399 0.7479 1.7306 0.7479 0.7483 1.7307 0.7483 3.6799 1.0042 1.0053 1.0053 1.8348 0.7399 0.7399 0.7479 1.7306 0.7479 0.7483 1.7307 0.7483 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9675 0.9704 0.9704 0.7206 0.5316 0.5314 0.2046 0.2047 0.7472 0.7472 0.7474 0.7474 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.003991256 -552.818789896263 -0.00152 0.00187 0.00035 11.91710 -9.31361 2.60350 -0.90647 1.55365 0.64718 2.68273 6.81896 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-.9999,.0503;.0001,-.7973,1.4252;1.1474,-1.6697,-.3416;-1.1471,-1.67,-.3415;-.0001,.3395,-.6667;-.8325,.9011,-.4774;.8324,.9012,-.4776;2.1744,1.6719,.8125;-2.1169,1.6679,-.1512;-2.1755,1.6706,.8126;-2.8468,1.1028,-.4325;2.1161,1.6685,-.151;2.846,1.1034,-.4317; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.4943273033 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.154e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-.9999,.0503;.0001,-.7973,1.4252;1.1474,-1.6697,-.3416;-1.1471,-1.67,-.3415;-.0001,.3395,-.6667;-.8325,.9011,-.4774;.8324,.9012,-.4776;2.1744,1.6719,.8125;-2.1169,1.6679,-.1512;-2.1755,1.6706,.8126;-2.8468,1.1028,-.4325;2.1161,1.6685,-.151;2.846,1.1034,-.4317; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 932 GEPOL Volume 707.4301 GEPOL Surface-area 533.4907 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85857784 353.49432730 -906.35290514 -1472.33817878 565.98527364 -0.05710235 -1102.35964667 549.50106883 2.00611010 31.000020166730 31.000020166730 62.000040333461 -34.199165911749 -2.843040649239 -37.042206560988 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6159 -681.6141 -681.5699 -531.4082 -531.0503 -531.0487 -192.2572 -35.6885 -34.4031 -34.3269 -31.7309 -31.0027 -30.7169 -17.6609 -17.5823 -16.5416 -16.5222 -16.0011 -15.3044 -15.0535 -13.5593 -13.0151 -12.9465 -12.7876 -12.5619 -12.1201 -11.9887 -11.5063 -11.4541 -10.8228 -10.7077 3.3380 3.7878 5.7627 6.0506 6.4236 6.9466 7.4494 7.6689 9.6191 9.8965 11.0294 12.9418 13.3601 14.9213 22.1733 22.4353 22.9129 24.0895 25.4429 25.6299 26.2264 27.2809 28.5676 29.1687 29.8710 29.9888 31.2841 31.5099 31.5714 31.8760 32.3898 32.4985 32.7787 33.4680 33.5012 34.2654 34.7323 35.1487 35.2194 35.2707 36.1429 36.5737 37.3525 37.4789 40.3976 40.8513 44.9510 45.9032 45.9437 47.1439 47.2634 47.6111 47.7917 47.7992 48.2499 48.5546 48.6107 48.9585 49.0959 51.6117 52.4049 53.3253 54.1899 56.2136 59.5741 64.7129 64.7946 66.7390 67.1258 69.2771 69.6545 72.0984 72.2679 74.9715 78.7966 81.6806 87.7749 88.7750 88.8560 270.0208 687.9789 690.9160 697.6971 890.5633 890.8682 899.0018 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.696247 -0.397913 -0.393440 -0.393430 -0.809789 0.530043 0.530063 0.487236 -0.855170 0.487247 0.487002 -0.855107 0.487010 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.3038 9.3979 9.3934 9.3934 8.8098 0.4700 0.4699 0.5128 8.8552 0.5128 0.5130 8.8551 0.5130 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.6962 -0.3979 -0.3934 -0.3934 -0.8098 0.5300 0.5301 0.4872 -0.8552 0.4872 0.4870 -0.8551 0.4870 3.6802 1.0032 1.0049 1.0049 1.8361 0.7393 0.7392 0.7479 1.7301 0.7478 0.7482 1.7302 0.7482 3.6802 1.0032 1.0049 1.0049 1.8361 0.7393 0.7392 0.7479 1.7301 0.7478 0.7482 1.7302 0.7482 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9664 0.9701 0.9701 0.7226 0.5314 0.5312 0.2041 0.2042 0.7472 0.7472 0.7474 0.7474 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.003983235 -552.818837969702 -0.00213 0.00193 -0.00020 11.94665 -9.31330 2.63335 -0.90338 1.54277 0.63939 2.70987 6.88793 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-1.0025,.0516;-.0002,-.8023,1.4273;1.1471,-1.6723,-.3417;-1.1464,-1.673,-.3421;-.0001,.3379,-.6624;-.8333,.8981,-.471;.8326,.8988,-.4703;2.1885,1.6725,.8126;-2.1158,1.6681,-.1496;-2.1893,1.671,.8126;-2.8479,1.1124,-.4442;2.1151,1.6685,-.1496;2.8473,1.1127,-.4438; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.3847471666 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.157e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-1.0025,.0516;-.0002,-.8023,1.4273;1.1471,-1.6723,-.3417;-1.1464,-1.673,-.3421;-.0001,.3379,-.6624;-.8333,.8981,-.471;.8326,.8988,-.4703;2.1885,1.6725,.8126;-2.1158,1.6681,-.1496;-2.1893,1.671,.8126;-2.8479,1.1124,-.4442;2.1151,1.6685,-.1496;2.8473,1.1127,-.4438; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 934 GEPOL Volume 707.3717 GEPOL Surface-area 533.4259 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85857235 353.38474717 -906.24331952 -1472.14925675 565.90593723 -0.05716566 -1102.35961023 549.50103788 2.00611015 31.000017706988 31.000017706988 62.000035413976 -34.199268035760 -2.843051866601 -37.042319902361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6125 -681.6107 -681.5676 -531.4094 -531.0509 -531.0503 -192.2556 -35.6844 -34.3976 -34.3241 -31.7309 -31.0021 -30.7176 -17.6589 -17.5887 -16.5472 -16.5279 -15.9995 -15.3025 -15.0489 -13.5669 -13.0109 -12.9445 -12.7807 -12.5530 -12.1170 -11.9837 -11.5040 -11.4528 -10.8256 -10.7104 3.3415 3.7867 5.7713 6.0510 6.4202 6.9527 7.4361 7.6571 9.6251 9.9093 11.0341 12.9403 13.3505 14.9187 22.1797 22.4465 22.9161 24.0867 25.4457 25.6330 26.2265 27.2845 28.5455 29.1526 29.8711 29.9905 31.2788 31.5271 31.5713 31.8710 32.3579 32.4971 32.7656 33.4729 33.4905 34.2633 34.7300 35.1531 35.2195 35.2866 36.1356 36.5686 37.3626 37.4696 40.3999 40.8356 44.9525 45.8899 45.9615 47.1504 47.2620 47.6123 47.7950 47.7972 48.2744 48.5469 48.5992 48.9512 49.1093 51.6135 52.4027 53.2978 54.1897 56.2039 59.5948 64.7249 64.8247 66.7358 67.1121 69.2914 69.6644 72.0982 72.2735 74.9867 78.8225 81.6920 87.7628 88.7930 88.8341 270.0193 687.9631 690.9209 697.7183 890.5492 890.8706 898.9960 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.696085 -0.398255 -0.393627 -0.393629 -0.809679 0.530411 0.530431 0.487357 -0.855327 0.487332 0.487107 -0.855334 0.487126 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.3039 9.3983 9.3936 9.3936 8.8097 0.4696 0.4696 0.5126 8.8553 0.5127 0.5129 8.8553 0.5129 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.6961 -0.3983 -0.3936 -0.3936 -0.8097 0.5304 0.5304 0.4874 -0.8553 0.4873 0.4871 -0.8553 0.4871 3.6806 1.0028 1.0046 1.0046 1.8363 0.7388 0.7388 0.7477 1.7298 0.7478 0.7481 1.7298 0.7481 3.6806 1.0028 1.0046 1.0046 1.8363 0.7388 0.7388 0.7477 1.7298 0.7478 0.7481 1.7298 0.7481 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9660 0.9699 0.9699 0.7238 0.5309 0.5308 0.2040 0.2040 0.7471 0.7471 0.7473 0.7473 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.003976242 -552.818859169445 -0.00245 0.00177 -0.00068 11.97606 -9.32120 2.65486 -0.91757 1.53912 0.62155 2.72665 6.93058 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-1.0046,.0537;.0002,-.8095,1.4299;1.147,-1.673,-.342;-1.1467,-1.6734,-.3417;-.0002,.3379,-.6562;-.8333,.8986,-.4649;.8332,.8986,-.4656;2.1944,1.6703,.8113;-2.115,1.6695,-.1505;-2.1955,1.6692,.8109;-2.8468,1.1178,-.453;2.1141,1.67,-.1501;2.8461,1.1186,-.4524; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.3294056700 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.156e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-1.0046,.0537;.0002,-.8095,1.4299;1.147,-1.673,-.342;-1.1467,-1.6734,-.3417;-.0002,.3379,-.6562;-.8333,.8986,-.4649;.8332,.8986,-.4656;2.1944,1.6703,.8113;-2.115,1.6695,-.1505;-2.1955,1.6692,.8109;-2.8468,1.1178,-.453;2.1141,1.67,-.1501;2.8461,1.1186,-.4524; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 934 GEPOL Volume 707.2457 GEPOL Surface-area 533.3126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85855747 353.32940567 -906.18796314 -1472.04846225 565.86049911 -0.05722693 -1102.36323678 549.50467932 2.00610346 31.000015870701 31.000015870701 62.000031741402 -34.199683189364 -2.843111698053 -37.042794887417 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6108 -681.6090 -681.5643 -531.3981 -531.0560 -531.0554 -192.2535 -35.6837 -34.3972 -34.3224 -31.7269 -31.0083 -30.7184 -17.6590 -17.5859 -16.5549 -16.5360 -15.9996 -15.3007 -15.0494 -13.5669 -13.0121 -12.9422 -12.7793 -12.5490 -12.1157 -11.9831 -11.5023 -11.4485 -10.8275 -10.7120 3.3444 3.7869 5.7735 6.0527 6.4206 6.9609 7.4321 7.6531 9.6374 9.9178 11.0381 12.9416 13.3577 14.9237 22.1824 22.4513 22.9094 24.0876 25.4533 25.6325 26.2243 27.2796 28.5345 29.1485 29.8740 29.9971 31.2792 31.5320 31.5785 31.8737 32.3430 32.4969 32.7635 33.4750 33.4866 34.2550 34.7274 35.1529 35.2215 35.2932 36.1297 36.5685 37.3641 37.4753 40.4042 40.8561 44.9584 45.9026 45.9675 47.1507 47.2564 47.6223 47.7919 47.7938 48.2796 48.5429 48.5892 48.9606 49.1212 51.6101 52.4092 53.2699 54.1929 56.1974 59.6010 64.7302 64.8388 66.7303 67.1176 69.2977 69.6726 72.1024 72.2816 75.0372 78.8719 81.6953 87.7617 88.7937 88.8461 270.0245 687.9674 690.9346 697.7387 890.5560 890.8690 898.9955 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.695945 -0.398124 -0.393646 -0.393639 -0.809955 0.530470 0.530469 0.487482 -0.855420 0.487470 0.487176 -0.855417 0.487190 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.3041 9.3981 9.3936 9.3936 8.8100 0.4695 0.4695 0.5125 8.8554 0.5125 0.5128 8.8554 0.5128 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.6959 -0.3981 -0.3936 -0.3936 -0.8100 0.5305 0.5305 0.4875 -0.8554 0.4875 0.4872 -0.8554 0.4872 3.6807 1.0029 1.0046 1.0046 1.8357 0.7387 0.7387 0.7476 1.7297 0.7476 0.7480 1.7297 0.7480 3.6807 1.0029 1.0046 1.0046 1.8357 0.7387 0.7387 0.7476 1.7297 0.7476 0.7480 1.7297 0.7480 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9663 0.9699 0.9699 0.7240 0.5304 0.5304 0.2042 0.2043 0.7470 0.7470 0.7472 0.7472 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.003973027 -552.818870533969 -0.00220 0.00206 -0.00014 11.99496 -9.33282 2.66213 -0.93309 1.54253 0.60945 2.73100 6.94166 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-1.0046,.0537;.0002,-.8095,1.4299;1.147,-1.673,-.342;-1.1467,-1.6734,-.3417;-.0002,.3379,-.6562;-.8333,.8986,-.4649;.8332,.8986,-.4656;2.1944,1.6703,.8113;-2.115,1.6695,-.1505;-2.1955,1.6692,.8109;-2.8468,1.1178,-.453;2.1141,1.67,-.1501;2.8461,1.1186,-.4524; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 353.3294056700 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.156e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0001,-1.0046,.0537;.0002,-.8095,1.4299;1.147,-1.673,-.342;-1.1467,-1.6734,-.3417;-.0002,.3379,-.6562;-.8333,.8986,-.4649;.8332,.8986,-.4656;2.1944,1.6703,.8113;-2.115,1.6695,-.1505;-2.1955,1.6692,.8109;-2.8468,1.1178,-.453;2.1141,1.67,-.1501;2.8461,1.1186,-.4524; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 934 GEPOL Volume 707.2457 GEPOL Surface-area 533.3126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85854143 353.32940567 -906.18794710 -1472.04777206 565.85982497 -0.05724547 -1102.36226222 549.50372080 2.00610518 31.000015845810 31.000015845810 62.000031691620 -34.199715967445 -2.843116485983 -37.042832453428 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6101 -681.6083 -681.5649 -531.4037 -531.0503 -531.0493 -192.2527 -35.6833 -34.3966 -34.3223 -31.7275 -31.0062 -30.7173 -17.6593 -17.5868 -16.5533 -16.5343 -15.9996 -15.3005 -15.0490 -13.5660 -13.0108 -12.9418 -12.7789 -12.5485 -12.1156 -11.9826 -11.5020 -11.4487 -10.8265 -10.7102 3.3449 3.7876 5.7743 6.0535 6.4209 6.9611 7.4324 7.6532 9.6373 9.9177 11.0381 12.9420 13.3581 14.9241 22.1827 22.4517 22.9093 24.0878 25.4533 25.6338 26.2252 27.2805 28.5351 29.1483 29.8742 29.9978 31.2807 31.5331 31.5790 31.8750 32.3437 32.4972 32.7638 33.4754 33.4866 34.2549 34.7277 35.1531 35.2218 35.2935 36.1296 36.5687 37.3643 37.4755 40.4039 40.8559 44.9588 45.9028 45.9677 47.1518 47.2576 47.6222 47.7933 47.7952 48.2808 48.5430 48.5895 48.9609 49.1222 51.6103 52.4090 53.2705 54.1935 56.1974 59.6007 64.7315 64.8401 66.7306 67.1178 69.2982 69.6729 72.1039 72.2830 75.0368 78.8714 81.6951 87.7619 88.7943 88.8465 270.0252 687.9709 690.9397 697.7355 890.5559 890.8697 898.9957 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.695980 -0.398131 -0.393648 -0.393640 -0.810070 0.530474 0.530480 0.487453 -0.855338 0.487436 0.487167 -0.855350 0.487185 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.3040 9.3981 9.3936 9.3936 8.8101 0.4695 0.4695 0.5125 8.8553 0.5126 0.5128 8.8553 0.5128 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.6960 -0.3981 -0.3936 -0.3936 -0.8101 0.5305 0.5305 0.4875 -0.8553 0.4874 0.4872 -0.8553 0.4872 3.6806 1.0029 1.0046 1.0046 1.8355 0.7387 0.7387 0.7477 1.7298 0.7477 0.7480 1.7298 0.7480 3.6806 1.0029 1.0046 1.0046 1.8355 0.7387 0.7387 0.7477 1.7298 0.7477 0.7480 1.7298 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.9699 0.9699 0.7240 0.5304 0.5303 0.2043 0.2043 0.7470 0.7471 0.7473 0.7472 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.003973027 -552.818854491136 -0.00220 0.00207 -0.00013 11.99496 -9.33282 2.66213 -0.93309 1.54232 0.60924 2.73096 6.94154