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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9922,-1.0778,.8097;2.3122,-.7677,.4951;.2746,-1.382,-.3503;.9352,-2.1638,1.6785;.4007,.1064,1.5132;.7176,1.0274,1.1798;-.6639,.0984,1.5562;1.5734,1.3268,-2.2414;-1.4776,-2.9125,1.9548;-2.0562,.0324,1.5781;-2.3393,.1631,.6347;1.1451,2.3936,.728;.3856,2.9688,.8746;-2.2521,-.9097,1.7854;1.2255,2.3373,-.2549;1.1552,2.1714,-1.9489;1.6275,2.8756,-2.405;-2.3803,-2.6293,2.1322;-2.4601,-2.6905,3.0895;-1.549,2.5778,-1.8987;-.5883,2.3933,-1.9711;-1.8555,2.6699,-2.8092;2.3338,-.1585,-2.6321;1.6119,-.7879,-2.7392;2.7175,-.4015,-1.7824;-2.7111,.3369,-.989;-2.2825,1.1635,-1.3226;-2.2131,-.3783,-1.397; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.4649281865 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 2.004e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9922,-1.0778,.8097;2.3122,-.7677,.4951;.2746,-1.382,-.3503;.9352,-2.1638,1.6785;.4007,.1064,1.5132;.7176,1.0274,1.1798;-.6639,.0984,1.5562;1.5734,1.3268,-2.2414;-1.4776,-2.9125,1.9548;-2.0562,.0324,1.5781;-2.3393,.1631,.6347;1.1451,2.3936,.728;.3856,2.9688,.8746;-2.2521,-.9097,1.7854;1.2255,2.3373,-.2549;1.1552,2.1714,-1.9489;1.6275,2.8756,-2.405;-2.3803,-2.6293,2.1322;-2.4601,-2.6905,3.0895;-1.549,2.5778,-1.8987;-.5883,2.3933,-1.9711;-1.8555,2.6699,-2.8092;2.3338,-.1585,-2.6321;1.6119,-.7879,-2.7392;2.7175,-.4015,-1.7824;-2.7111,.3369,-.989;-2.2825,1.1635,-1.3226;-2.2131,-.3783,-1.397; 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 1995 GEPOL Volume 1279.3871 GEPOL Surface-area 958.9070 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30657618 923.46492819 -1857.77150437 -3135.57660768 1277.80510331 -0.08135724 -1862.84365003 928.53707385 2.00621354 56.000031292304 56.000031292304 112.000062584609 -59.255951103437 -5.080800712911 -64.336751816348 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6718 -681.5576 -681.5278 -530.9363 -530.6322 -530.5669 -530.5500 -530.5188 -530.2542 -530.1699 -530.0663 -192.1700 -35.6220 -34.3629 -34.2281 -31.2974 -30.8056 -30.6110 -30.4618 -30.3700 -30.0909 -29.9755 -29.6517 -17.5523 -17.2120 -16.3563 -16.2967 -16.1758 -16.1706 -16.1181 -15.9882 -15.9380 -15.8454 -15.2096 -14.9816 -13.6067 -13.2470 -13.0409 -12.9664 -12.7911 -12.6548 -12.4708 -12.3368 -12.1424 -12.0806 -11.8326 -11.6700 -11.4804 -11.2145 -10.4453 -10.3929 -10.3677 -10.3426 -10.1784 -10.0240 -9.9499 2.8666 3.5500 4.0460 4.4365 4.8748 5.2766 5.8525 5.9520 6.5317 7.3676 7.4789 7.7899 8.0077 8.6797 8.6859 9.1011 9.4852 10.0141 10.5336 10.6277 11.5977 13.0705 14.1396 15.0031 21.6947 22.3694 22.9087 23.2790 23.4144 23.6368 23.7478 24.1032 24.2937 24.7688 25.3123 25.6373 25.9000 26.0626 26.2933 26.8320 26.9917 27.3875 27.4699 27.8293 28.0399 28.4091 29.2164 29.6525 29.7438 30.0595 30.4511 30.9282 31.1294 31.3915 31.6797 31.7538 32.0444 32.1418 32.3491 32.6484 32.7995 33.2798 33.3458 33.6599 33.9042 34.1193 34.3077 34.7266 35.0934 35.7892 36.2597 36.4103 36.7724 36.9206 37.4413 37.7135 38.7268 39.6667 40.0803 41.2558 41.8337 44.9914 45.8614 46.0113 46.9017 47.3797 47.6928 47.7260 47.8537 48.0341 48.1460 48.1904 48.3138 48.3295 48.3677 48.4331 48.4994 48.5162 48.6516 48.7448 48.7677 48.8428 48.8887 49.1462 49.2192 49.3623 49.5693 49.8259 51.3705 51.5097 51.9556 52.3295 52.9438 53.1233 54.0204 54.2036 54.6491 56.4485 57.1586 60.6207 65.0682 65.1609 66.6686 67.3056 68.3082 68.6265 69.1201 69.6019 69.7277 70.1922 71.9587 72.4368 72.8395 74.3308 74.4584 75.1902 75.7284 76.3820 77.2771 80.8157 82.8718 87.9277 88.9956 89.0662 270.2212 686.6274 688.4994 690.5776 692.3333 693.9324 695.9738 696.9161 699.2134 890.5753 891.5103 899.3100 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700862 -0.400717 -0.405999 -0.396841 -0.824852 0.523199 0.524727 0.480406 0.471003 -0.944189 0.471406 -0.905005 0.472658 0.468706 0.482459 -0.893549 0.476615 -0.871342 0.472605 -0.911970 0.470102 0.462155 -0.871043 0.472343 0.471432 -0.917467 0.465577 0.456720 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2991 9.4007 9.4060 9.3968 8.8249 0.4768 0.4753 0.5196 0.5290 8.9442 0.5286 8.9050 0.5273 0.5313 0.5175 8.8935 0.5234 8.8713 0.5274 8.9120 0.5299 0.5378 8.8710 0.5277 0.5286 8.9175 0.5344 0.5433 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7009 -0.4007 -0.4060 -0.3968 -0.8249 0.5232 0.5247 0.4804 0.4710 -0.9442 0.4714 -0.9050 0.4727 0.4687 0.4825 -0.8935 0.4766 -0.8713 0.4726 -0.9120 0.4701 0.4622 -0.8710 0.4723 0.4714 -0.9175 0.4656 0.4567 3.6729 0.9999 0.9959 1.0027 1.8032 0.7483 0.7414 0.7935 0.7707 1.6261 0.8067 1.6668 0.7620 0.8052 0.7902 1.7062 0.7575 1.6822 0.7611 1.6348 0.8000 0.7710 1.6904 0.7645 0.7751 1.6288 0.8099 0.7788 3.6729 0.9999 0.9959 1.0027 1.8032 0.7483 0.7414 0.7935 0.7707 1.6261 0.8067 1.6668 0.7620 0.8052 0.7902 1.7062 0.7575 1.6822 0.7611 1.6348 0.8000 0.7710 1.6904 0.7645 0.7751 1.6288 0.8099 0.7788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9311 0.9424 0.9520 0.7725 0.5123 0.4604 0.2300 0.2762 0.6305 0.1613 0.7492 0.6269 0.6547 0.1776 0.7605 0.6381 0.1494 0.1493 0.7559 0.1289 0.7629 0.6674 0.7714 0.1655 0.7586 0.7418 0.6449 0.7712 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010878562 -934.227712097970 -10.64906 10.43010 -0.21895 13.67293 -12.12099 1.55194 -8.53322 6.29953 -2.23368 2.72870 6.93581 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9892,-1.0794,.8078;2.3104,-.777,.4902;.2689,-1.3796,-.3497;.932,-2.1619,1.6806;.3985,.1052,1.5087;.7119,1.0269,1.1749;-.6674,.0967,1.5561;1.5754,1.3281,-2.2419;-1.4723,-2.9134,1.9552;-2.0601,.0323,1.5806;-2.3411,.1594,.636;1.1466,2.3918,.7254;.3938,2.9729,.8836;-2.2533,-.9104,1.7888;1.2175,2.3424,-.2584;1.1579,2.1743,-1.9521;1.6349,2.8767,-2.4063;-2.3758,-2.6307,2.1321;-2.4551,-2.6892,3.0899;-1.5497,2.576,-1.9026;-.5883,2.4018,-1.973;-1.851,2.6682,-2.8119;2.3298,-.1582,-2.6278;1.6061,-.7851,-2.7346;2.7148,-.4004,-1.7781;-2.7075,.3341,-.9881;-2.2802,1.1605,-1.321;-2.2068,-.379,-1.3964; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.7447114618 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 2.010e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9892,-1.0794,.8078;2.3104,-.777,.4902;.2689,-1.3796,-.3497;.932,-2.1619,1.6806;.3985,.1052,1.5087;.7119,1.0269,1.1749;-.6674,.0967,1.5561;1.5754,1.3281,-2.2419;-1.4723,-2.9134,1.9552;-2.0601,.0323,1.5806;-2.3411,.1594,.636;1.1466,2.3918,.7254;.3938,2.9729,.8836;-2.2533,-.9104,1.7888;1.2175,2.3424,-.2584;1.1579,2.1743,-1.9521;1.6349,2.8767,-2.4063;-2.3758,-2.6307,2.1321;-2.4551,-2.6892,3.0899;-1.5497,2.576,-1.9026;-.5883,2.4018,-1.973;-1.851,2.6682,-2.8119;2.3298,-.1582,-2.6278;1.6061,-.7851,-2.7346;2.7148,-.4004,-1.7781;-2.7075,.3341,-.9881;-2.2802,1.1605,-1.321;-2.2068,-.379,-1.3964; 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 1996 GEPOL Volume 1278.9546 GEPOL Surface-area 958.1111 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30676369 923.74471146 -1858.05147515 -3136.14094888 1278.08947373 -0.08123239 -1862.85549924 928.54873556 2.00620110 56.000026584723 56.000026584723 112.000053169445 -59.257213114096 -5.080950418395 -64.338163532491 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6716 -681.5562 -681.5304 -530.9290 -530.6346 -530.5623 -530.5554 -530.5225 -530.2588 -530.1614 -530.0750 -192.1619 -35.6263 -34.3585 -34.2394 -31.2921 -30.8041 -30.6100 -30.4607 -30.3794 -30.0903 -29.9870 -29.6641 -17.5591 -17.1991 -16.3515 -16.3013 -16.1807 -16.1690 -16.1193 -15.9952 -15.9446 -15.8494 -15.2186 -14.9785 -13.6063 -13.2471 -13.0484 -12.9665 -12.7985 -12.6583 -12.4657 -12.3394 -12.1442 -12.0854 -11.8335 -11.6725 -11.4826 -11.2050 -10.4452 -10.3926 -10.3681 -10.3415 -10.1790 -10.0319 -9.9556 2.8709 3.5509 4.0565 4.4341 4.8733 5.2906 5.8535 5.9534 6.5293 7.3765 7.4851 7.7969 8.0120 8.6817 8.6922 9.1135 9.4894 10.0100 10.5237 10.6378 11.6187 13.0955 14.1322 15.0188 21.7033 22.3702 22.9188 23.2738 23.4068 23.6406 23.7632 24.1006 24.3032 24.7602 25.3200 25.6350 25.9263 26.0642 26.3013 26.8192 26.9964 27.3891 27.4754 27.8158 28.0311 28.4177 29.2264 29.6523 29.7527 30.0737 30.4305 30.9321 31.1263 31.3909 31.6783 31.7597 32.0583 32.1441 32.3336 32.6633 32.7987 33.2824 33.3565 33.6673 33.9305 34.1035 34.2902 34.7262 35.0927 35.8000 36.2674 36.4302 36.7723 36.9207 37.4626 37.7219 38.7440 39.6758 40.1174 41.2657 41.8472 45.0434 45.8927 45.9989 46.9207 47.3798 47.6963 47.7275 47.8563 48.0300 48.1473 48.1870 48.3045 48.3305 48.3550 48.4350 48.4953 48.5131 48.6492 48.7496 48.7775 48.8400 48.8984 49.1383 49.2168 49.3501 49.5889 49.8063 51.3715 51.4901 51.9707 52.3359 52.9489 53.1349 54.0214 54.2374 54.6602 56.4502 57.1793 60.6610 65.0562 65.1638 66.7084 67.3244 68.3327 68.6877 69.1412 69.6557 69.7380 70.2062 71.9574 72.4462 72.8291 74.3464 74.4578 75.1894 75.8183 76.3956 77.3017 80.7800 82.8965 87.9889 89.0088 89.0415 270.2638 686.6360 688.4999 690.5866 692.3471 693.9388 695.9650 696.9262 699.2075 890.5812 891.5272 899.3434 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699517 -0.400732 -0.405024 -0.396810 -0.824318 0.523145 0.524523 0.480408 0.471005 -0.943873 0.471492 -0.905221 0.472688 0.468707 0.482483 -0.893920 0.476463 -0.871388 0.472634 -0.911886 0.470024 0.462041 -0.871224 0.472439 0.471606 -0.917311 0.465727 0.456807 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.4007 9.4050 9.3968 8.8243 0.4769 0.4755 0.5196 0.5290 8.9439 0.5285 8.9052 0.5273 0.5313 0.5175 8.8939 0.5235 8.8714 0.5274 8.9119 0.5300 0.5380 8.8712 0.5276 0.5284 8.9173 0.5343 0.5432 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.4007 -0.4050 -0.3968 -0.8243 0.5231 0.5245 0.4804 0.4710 -0.9439 0.4715 -0.9052 0.4727 0.4687 0.4825 -0.8939 0.4765 -0.8714 0.4726 -0.9119 0.4700 0.4620 -0.8712 0.4724 0.4716 -0.9173 0.4657 0.4568 3.6745 1.0000 0.9970 1.0026 1.8036 0.7482 0.7415 0.7934 0.7709 1.6269 0.8066 1.6664 0.7619 0.8052 0.7902 1.7054 0.7576 1.6822 0.7610 1.6347 0.8002 0.7710 1.6904 0.7645 0.7752 1.6291 0.8097 0.7788 3.6745 1.0000 0.9970 1.0026 1.8036 0.7482 0.7415 0.7934 0.7709 1.6269 0.8066 1.6664 0.7619 0.8052 0.7902 1.7054 0.7576 1.6822 0.7610 1.6347 0.8002 0.7710 1.6904 0.7645 0.7752 1.6291 0.8097 0.7788 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9309 0.9433 0.9516 0.7735 0.5124 0.4598 0.2300 0.2769 0.6301 0.1617 0.7489 0.6269 0.6546 0.1774 0.7606 0.6378 0.1496 0.1495 0.7560 0.1283 0.7629 0.6683 0.7716 0.1648 0.7584 0.7413 0.6456 0.7711 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010883261 -934.227819268867 -10.61465 10.40127 -0.21338 13.70077 -12.13086 1.56992 -8.51160 6.29566 -2.21595 2.72408 6.92405 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9836,-1.0828,.8061;2.3074,-.7893,.4885;.2644,-1.3819,-.3508;.9241,-2.1616,1.6833;.3958,.1036,1.5034;.709,1.0261,1.1722;-.6716,.097,1.5529;1.5789,1.333,-2.243;-1.4645,-2.9136,1.9555;-2.0634,.0315,1.5848;-2.3431,.1598,.6397;1.1453,2.3913,.7227;.3958,2.9758,.8839;-2.2536,-.9128,1.7894;1.215,2.3423,-.2611;1.163,2.1812,-1.9553;1.644,2.8815,-2.4086;-2.3687,-2.6323,2.133;-2.4467,-2.6897,3.0911;-1.5491,2.5778,-1.9069;-.5885,2.404,-1.9743;-1.8458,2.6657,-2.8169;2.3234,-.1564,-2.6212;1.5972,-.78,-2.729;2.708,-.3985,-1.7712;-2.7028,.3322,-.9854;-2.2778,1.1583,-1.3197;-2.2005,-.3793,-1.3947; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.9796034607 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 2.011e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9836,-1.0828,.8061;2.3074,-.7893,.4885;.2644,-1.3819,-.3508;.9241,-2.1616,1.6833;.3958,.1036,1.5034;.709,1.0261,1.1722;-.6716,.097,1.5529;1.5789,1.333,-2.243;-1.4645,-2.9136,1.9555;-2.0634,.0315,1.5848;-2.3431,.1598,.6397;1.1453,2.3913,.7227;.3958,2.9758,.8839;-2.2536,-.9128,1.7894;1.215,2.3423,-.2611;1.163,2.1812,-1.9553;1.644,2.8815,-2.4086;-2.3687,-2.6323,2.133;-2.4467,-2.6897,3.0911;-1.5491,2.5778,-1.9069;-.5885,2.404,-1.9743;-1.8458,2.6657,-2.8169;2.3234,-.1564,-2.6212;1.5972,-.78,-2.729;2.708,-.3985,-1.7712;-2.7028,.3322,-.9854;-2.2778,1.1583,-1.3197;-2.2005,-.3793,-1.3947; 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 2000 GEPOL Volume 1278.6962 GEPOL Surface-area 957.4107 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30688399 923.97960346 -1858.28648746 -3136.59498750 1278.30850004 -0.08105861 -1862.85888412 928.55200013 2.00619770 56.000026637202 56.000026637202 112.000053274403 -59.257655135402 -5.081022703427 -64.338677838828 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6637 -681.5539 -681.5368 -530.9276 -530.6347 -530.5575 -530.5522 -530.5188 -530.2651 -530.1555 -530.0823 -192.1553 -35.6287 -34.3502 -34.2496 -31.2895 -30.8007 -30.6104 -30.4582 -30.3833 -30.0865 -29.9928 -29.6733 -17.5668 -17.1892 -16.3473 -16.2995 -16.1903 -16.1675 -16.1208 -15.9939 -15.9492 -15.8516 -15.2253 -14.9738 -13.6057 -13.2477 -13.0534 -12.9670 -12.8007 -12.6587 -12.4600 -12.3422 -12.1431 -12.0889 -11.8303 -11.6741 -11.4831 -11.2019 -10.4427 -10.3905 -10.3690 -10.3384 -10.1820 -10.0358 -9.9602 2.8716 3.5548 4.0641 4.4315 4.8731 5.2976 5.8582 5.9566 6.5305 7.3840 7.4915 7.8057 8.0138 8.6784 8.6936 9.1181 9.4916 10.0045 10.5119 10.6367 11.6390 13.1230 14.1284 15.0336 21.7045 22.3702 22.9277 23.2672 23.4061 23.6398 23.7699 24.0949 24.3149 24.7524 25.3284 25.6329 25.9465 26.0649 26.3089 26.8161 27.0009 27.3918 27.4788 27.8079 28.0221 28.4220 29.2322 29.6562 29.7569 30.0867 30.4186 30.9434 31.1329 31.3990 31.6716 31.7673 32.0706 32.1442 32.3310 32.6702 32.7960 33.2776 33.3502 33.6661 33.9397 34.0997 34.2779 34.7237 35.0880 35.8086 36.2747 36.4600 36.7678 36.9313 37.4838 37.7389 38.7777 39.6913 40.1603 41.2700 41.8430 45.0581 45.9192 46.0111 46.9416 47.3804 47.7003 47.7356 47.8551 48.0265 48.1492 48.1879 48.2976 48.3332 48.3503 48.4360 48.4917 48.5126 48.6472 48.7454 48.7833 48.8423 48.9102 49.1432 49.2164 49.3395 49.6008 49.7957 51.3872 51.4887 51.9899 52.3309 52.9568 53.1465 54.0251 54.2601 54.6530 56.4540 57.1936 60.7088 65.0523 65.1688 66.7105 67.3223 68.3117 68.7147 69.1426 69.6864 69.7422 70.2206 71.9635 72.4549 72.8252 74.3428 74.4849 75.1607 75.8455 76.3735 77.3147 80.7501 82.9212 88.0194 89.0043 89.0552 270.2966 686.6488 688.5075 690.5906 692.3539 693.9331 695.9506 696.9183 699.2028 890.5868 891.5391 899.3574 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698654 -0.401038 -0.404018 -0.396922 -0.823865 0.523115 0.524320 0.480367 0.470996 -0.943525 0.471690 -0.905477 0.472683 0.468823 0.482420 -0.894285 0.476215 -0.871522 0.472655 -0.911558 0.469680 0.461950 -0.871395 0.472558 0.471792 -0.916840 0.465629 0.456897 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3013 9.4010 9.4040 9.3969 8.8239 0.4769 0.4757 0.5196 0.5290 8.9435 0.5283 8.9055 0.5273 0.5312 0.5176 8.8943 0.5238 8.8715 0.5273 8.9116 0.5303 0.5380 8.8714 0.5274 0.5282 8.9168 0.5344 0.5431 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6987 -0.4010 -0.4040 -0.3969 -0.8239 0.5231 0.5243 0.4804 0.4710 -0.9435 0.4717 -0.9055 0.4727 0.4688 0.4824 -0.8943 0.4762 -0.8715 0.4727 -0.9116 0.4697 0.4620 -0.8714 0.4726 0.4718 -0.9168 0.4656 0.4569 3.6755 0.9996 0.9984 1.0023 1.8039 0.7483 0.7415 0.7933 0.7712 1.6278 0.8062 1.6659 0.7619 0.8051 0.7903 1.7046 0.7579 1.6821 0.7610 1.6350 0.8005 0.7711 1.6903 0.7644 0.7753 1.6298 0.8098 0.7788 3.6755 0.9996 0.9984 1.0023 1.8039 0.7483 0.7415 0.7933 0.7712 1.6278 0.8062 1.6659 0.7619 0.8051 0.7903 1.7046 0.7579 1.6821 0.7610 1.6350 0.8005 0.7711 1.6903 0.7644 0.7753 1.6298 0.8098 0.7788 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9301 0.9444 0.9506 0.7746 0.5126 0.4587 0.2298 0.2780 0.6296 0.1621 0.7484 0.6268 0.6543 0.1772 0.7606 0.6375 0.1498 0.1498 0.7562 0.1275 0.7628 0.6694 0.7718 0.1639 0.7581 0.7407 0.6466 0.7710 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010891140 -934.227853039846 -10.56504 10.35376 -0.21127 13.74187 -12.16541 1.57646 -8.50529 6.29081 -2.21449 2.72650 6.93021 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9707,-1.094,.8041;2.2994,-.8177,.4853;.2525,-1.396,-.3506;.9048,-2.1642,1.692;.3903,.0995,1.491;.6996,1.022,1.1575;-.6792,.0932,1.5526;1.5857,1.3444,-2.2437;-1.4446,-2.9101,1.9562;-2.0679,.0312,1.5898;-2.3467,.1521,.643;1.1432,2.3884,.7153;.4045,2.9827,.8912;-2.2536,-.9137,1.7986;1.2076,2.3523,-.2697;1.1753,2.1985,-1.9629;1.668,2.8927,-2.4133;-2.3507,-2.6347,2.1341;-2.4269,-2.6911,3.0926;-1.5481,2.5802,-1.9183;-.5859,2.4199,-1.9816;-1.8387,2.6616,-2.8307;2.3074,-.1518,-2.6054;1.5745,-.7673,-2.7135;2.689,-.3935,-1.7539;-2.6934,.3273,-.9826;-2.2709,1.1529,-1.3179;-2.1867,-.3817,-1.3911; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.3862026396 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 2.013e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9707,-1.094,.8041;2.2994,-.8177,.4853;.2525,-1.396,-.3506;.9048,-2.1642,1.692;.3903,.0995,1.491;.6996,1.022,1.1575;-.6792,.0932,1.5526;1.5857,1.3444,-2.2437;-1.4446,-2.9101,1.9562;-2.0679,.0312,1.5898;-2.3467,.1521,.643;1.1432,2.3884,.7153;.4045,2.9827,.8912;-2.2536,-.9137,1.7986;1.2076,2.3523,-.2697;1.1753,2.1985,-1.9629;1.668,2.8927,-2.4133;-2.3507,-2.6347,2.1341;-2.4269,-2.6911,3.0926;-1.5481,2.5802,-1.9183;-.5859,2.4199,-1.9816;-1.8387,2.6616,-2.8307;2.3074,-.1518,-2.6054;1.5745,-.7673,-2.7135;2.689,-.3935,-1.7539;-2.6934,.3273,-.9826;-2.2709,1.1529,-1.3179;-2.1867,-.3817,-1.3911; 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 2000 GEPOL Volume 1277.8949 GEPOL Surface-area 955.4462 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30710152 924.38620264 -1858.69330416 -3137.39272249 1278.69941833 -0.08064281 -1862.85632125 928.54921973 2.00620094 56.000013534931 56.000013534931 112.000027069862 -59.257412184091 -5.081093056541 -64.338505240632 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6562 -681.5528 -681.5437 -530.9222 -530.6322 -530.5569 -530.5382 -530.5110 -530.2818 -530.1519 -530.0936 -192.1509 -35.6300 -34.3377 -34.2631 -31.2840 -30.7950 -30.6108 -30.4509 -30.3846 -30.0769 -29.9973 -29.6876 -17.5814 -17.1768 -16.3456 -16.2894 -16.2043 -16.1643 -16.1276 -15.9838 -15.9554 -15.8528 -15.2329 -14.9671 -13.6029 -13.2490 -13.0572 -12.9691 -12.8046 -12.6584 -12.4477 -12.3427 -12.1434 -12.0947 -11.8265 -11.6722 -11.4850 -11.1952 -10.4381 -10.3859 -10.3696 -10.3333 -10.1845 -10.0439 -9.9695 2.8733 3.5675 4.0798 4.4229 4.8683 5.2998 5.8692 5.9673 6.5328 7.4003 7.5084 7.8235 8.0015 8.6773 8.6956 9.1262 9.4931 9.9871 10.4982 10.6459 11.6718 13.1491 14.1307 15.0475 21.6935 22.3639 22.9429 23.2607 23.4026 23.6356 23.7944 24.0889 24.3322 24.7252 25.3395 25.6390 25.9719 26.0576 26.3214 26.8023 27.0099 27.4008 27.4803 27.7892 28.0032 28.4336 29.2473 29.6681 29.7613 30.1191 30.3842 30.9672 31.1242 31.3932 31.6669 31.7836 32.0980 32.1324 32.3078 32.6961 32.8018 33.2727 33.3445 33.6601 33.9592 34.0512 34.2551 34.7293 35.0573 35.8288 36.2889 36.5025 36.7485 36.9476 37.5093 37.7737 38.8599 39.7528 40.2651 41.3086 41.8694 45.0652 45.9269 46.0583 46.9794 47.3823 47.7067 47.7557 47.8513 48.0145 48.1547 48.1874 48.2823 48.3282 48.3592 48.4411 48.4858 48.5163 48.6515 48.7423 48.7942 48.8455 48.9318 49.1481 49.2237 49.3179 49.5935 49.7894 51.4062 51.4726 52.0210 52.3195 52.9866 53.1729 54.0237 54.3037 54.6617 56.4287 57.2038 60.7826 65.0670 65.1864 66.7048 67.3097 68.2544 68.7885 69.1481 69.6998 69.7455 70.2310 71.9455 72.4689 72.8487 74.2707 74.5016 75.0643 75.9507 76.3386 77.3697 80.7385 82.9591 88.0439 88.9823 89.0854 270.3318 686.6785 688.5384 690.5959 692.3649 693.9092 695.9095 696.9160 699.1922 890.5954 891.5482 899.3712 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698338 -0.402040 -0.402305 -0.397561 -0.823201 0.523077 0.524115 0.480376 0.470966 -0.942839 0.472104 -0.906130 0.472662 0.469158 0.482325 -0.895191 0.475812 -0.872016 0.472590 -0.911006 0.469079 0.461784 -0.871720 0.472748 0.472165 -0.915792 0.465379 0.457122 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3017 9.4020 9.4023 9.3976 8.8232 0.4769 0.4759 0.5196 0.5290 8.9428 0.5279 8.9061 0.5273 0.5308 0.5177 8.8952 0.5242 8.8720 0.5274 8.9110 0.5309 0.5382 8.8717 0.5273 0.5278 8.9158 0.5346 0.5429 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.4020 -0.4023 -0.3976 -0.8232 0.5231 0.5241 0.4804 0.4710 -0.9428 0.4721 -0.9061 0.4727 0.4692 0.4823 -0.8952 0.4758 -0.8720 0.4726 -0.9110 0.4691 0.4618 -0.8717 0.4727 0.4722 -0.9158 0.4654 0.4571 3.6756 0.9984 1.0008 1.0015 1.8041 0.7484 0.7414 0.7931 0.7720 1.6293 0.8056 1.6646 0.7619 0.8048 0.7905 1.7029 0.7583 1.6818 0.7610 1.6352 0.8010 0.7712 1.6903 0.7644 0.7755 1.6312 0.8101 0.7787 3.6756 0.9984 1.0008 1.0015 1.8041 0.7484 0.7414 0.7931 0.7720 1.6293 0.8056 1.6646 0.7619 0.8048 0.7905 1.7029 0.7583 1.6818 0.7610 1.6352 0.8010 0.7712 1.6903 0.7644 0.7755 1.6312 0.8101 0.7787 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9279 0.9461 0.9476 0.7770 0.5127 0.4564 0.2296 0.2802 0.6284 0.1633 0.7470 0.6265 0.6537 0.1769 0.7607 0.6368 0.1501 0.1506 0.7566 0.1259 0.7629 0.6717 0.7721 0.1621 0.7577 0.7392 0.6487 0.7706 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010905047 -934.227869959818 -10.44644 10.24022 -0.20622 13.87844 -12.26765 1.61079 -8.49287 6.30050 -2.19236 2.72830 6.93479 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9652,-1.1012,.8053;2.2975,-.8336,.4912;.2503,-1.404,-.3511;.8885,-2.1684,1.697;.3887,.0974,1.4861;.7005,1.0184,1.1516;-.6815,.0937,1.5488;1.5864,1.3512,-2.243;-1.4338,-2.9048,1.9569;-2.0676,.0293,1.5915;-2.3462,.1546,.6451;1.1421,2.3861,.7107;.4078,2.9836,.8933;-2.2514,-.9171,1.7957;1.205,2.3571,-.2747;1.1793,2.2087,-1.9668;1.6799,2.8993,-2.4142;-2.3421,-2.6373,2.1359;-2.4157,-2.6918,3.0946;-1.5485,2.5815,-1.925;-.5847,2.4285,-1.9845;-1.837,2.6566,-2.8393;2.2996,-.1488,-2.5975;1.5621,-.7588,-2.7061;2.6767,-.3916,-1.7445;-2.6901,.3254,-.9816;-2.2705,1.1517,-1.3184;-2.1813,-.3828,-1.3888; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4433888327 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 2.010e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9652,-1.1012,.8053;2.2975,-.8336,.4912;.2503,-1.404,-.3511;.8885,-2.1684,1.697;.3887,.0974,1.4861;.7005,1.0184,1.1516;-.6815,.0937,1.5488;1.5864,1.3512,-2.243;-1.4338,-2.9048,1.9569;-2.0676,.0293,1.5915;-2.3462,.1546,.6451;1.1421,2.3861,.7107;.4078,2.9836,.8933;-2.2514,-.9171,1.7957;1.205,2.3571,-.2747;1.1793,2.2087,-1.9668;1.6799,2.8993,-2.4142;-2.3421,-2.6373,2.1359;-2.4157,-2.6918,3.0946;-1.5485,2.5815,-1.925;-.5847,2.4285,-1.9845;-1.837,2.6566,-2.8393;2.2996,-.1488,-2.5975;1.5621,-.7588,-2.7061;2.6767,-.3916,-1.7445;-2.6901,.3254,-.9816;-2.2705,1.1517,-1.3184;-2.1813,-.3828,-1.3888; 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 2001 GEPOL Volume 1277.6131 GEPOL Surface-area 954.6216 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30722818 924.44338883 -1858.75061701 -3137.48245765 1278.73184063 -0.08042227 -1862.85172574 928.54449756 2.00620620 56.000010964394 56.000010964394 112.000021928788 -59.256810242049 -5.081065688768 -64.337875930817 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6582 -681.5590 -681.5494 -530.9183 -530.6364 -530.5552 -530.5332 -530.5033 -530.2876 -530.1560 -530.1016 -192.1576 -35.6295 -34.3384 -34.2656 -31.2825 -30.7948 -30.6108 -30.4488 -30.3821 -30.0729 -29.9964 -29.6913 -17.5864 -17.1757 -16.3477 -16.2828 -16.2062 -16.1714 -16.1273 -15.9823 -15.9540 -15.8526 -15.2330 -14.9686 -13.6021 -13.2491 -13.0562 -12.9742 -12.8062 -12.6575 -12.4463 -12.3440 -12.1455 -12.0973 -11.8272 -11.6701 -11.4893 -11.1933 -10.4380 -10.3832 -10.3694 -10.3310 -10.1870 -10.0456 -9.9732 2.8716 3.5773 4.0835 4.4186 4.8649 5.2962 5.8737 5.9739 6.5366 7.4045 7.5134 7.8264 7.9893 8.6772 8.7049 9.1293 9.4905 9.9787 10.4941 10.6570 11.6739 13.1411 14.1440 15.0387 21.6868 22.3647 22.9379 23.2617 23.3981 23.6281 23.8021 24.0789 24.3417 24.7180 25.3427 25.6425 25.9730 26.0524 26.3208 26.7965 27.0094 27.4050 27.4752 27.7802 27.9931 28.4350 29.2486 29.6780 29.7548 30.1273 30.3761 30.9850 31.1282 31.3831 31.6601 31.7907 32.1018 32.1244 32.2953 32.7058 32.8034 33.2660 33.3350 33.6566 33.9643 34.0366 34.2523 34.7321 35.0456 35.8341 36.2911 36.5291 36.7451 36.9460 37.5096 37.8077 38.9204 39.7997 40.3203 41.3231 41.8552 45.0593 45.9216 46.0438 46.9975 47.3791 47.7145 47.7651 47.8468 48.0074 48.1580 48.1892 48.2798 48.3282 48.3651 48.4411 48.4844 48.5163 48.6486 48.7421 48.7893 48.8503 48.9319 49.1396 49.2294 49.3130 49.5784 49.7935 51.4191 51.4820 52.0274 52.3112 52.9990 53.1804 54.0356 54.3131 54.6566 56.4102 57.2127 60.7873 65.0811 65.1908 66.6921 67.2860 68.2154 68.8221 69.1359 69.6890 69.7366 70.2181 71.9379 72.4649 72.8484 74.2362 74.5045 75.0402 75.9874 76.3050 77.3970 80.7528 82.9683 88.0375 88.9804 89.0677 270.3202 686.6925 688.5589 690.5992 692.3724 693.8992 695.8894 696.9095 699.2006 890.5894 891.5388 899.3642 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699454 -0.402412 -0.402289 -0.397991 -0.823199 0.523158 0.524072 0.480356 0.470921 -0.942467 0.472351 -0.906459 0.472606 0.469233 0.482276 -0.895322 0.475744 -0.872469 0.472502 -0.911001 0.468954 0.461744 -0.871846 0.472770 0.472312 -0.915526 0.465285 0.457243 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.4024 9.4023 9.3980 8.8232 0.4768 0.4759 0.5196 0.5291 8.9425 0.5276 8.9065 0.5274 0.5308 0.5177 8.8953 0.5243 8.8725 0.5275 8.9110 0.5310 0.5383 8.8718 0.5272 0.5277 8.9155 0.5347 0.5428 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.4024 -0.4023 -0.3980 -0.8232 0.5232 0.5241 0.4804 0.4709 -0.9425 0.4724 -0.9065 0.4726 0.4692 0.4823 -0.8953 0.4757 -0.8725 0.4725 -0.9110 0.4690 0.4617 -0.8718 0.4728 0.4723 -0.9155 0.4653 0.4572 3.6740 0.9981 1.0010 1.0012 1.8039 0.7484 0.7412 0.7931 0.7727 1.6299 0.8054 1.6640 0.7619 0.8048 0.7906 1.7025 0.7584 1.6813 0.7612 1.6350 0.8011 0.7713 1.6903 0.7645 0.7755 1.6316 0.8101 0.7787 3.6740 0.9981 1.0010 1.0012 1.8039 0.7484 0.7412 0.7931 0.7727 1.6299 0.8054 1.6640 0.7619 0.8048 0.7906 1.7025 0.7584 1.6813 0.7612 1.6350 0.8011 0.7713 1.6903 0.7645 0.7755 1.6316 0.8101 0.7787 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9272 0.9459 0.9454 0.7779 0.5127 0.4553 0.2295 0.2811 0.6280 0.1635 0.7458 0.6264 0.6534 0.1767 0.7607 0.6363 0.1504 0.1512 0.7567 0.1253 0.7630 0.6723 0.7721 0.1614 0.7575 0.7388 0.6495 0.7704 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010911867 -934.227891666665 -10.38501 10.19136 -0.19365 13.96821 -12.32697 1.64124 -8.51138 6.32133 -2.19005 2.74362 6.97374 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9532,-1.1222,.8113;2.2955,-.877,.5158;.2502,-1.4245,-.3542;.8409,-2.1858,1.7072;.387,.0901,1.4758;.7055,1.0067,1.1356;-.6847,.0923,1.5427;1.5846,1.3734,-2.2408;-1.4027,-2.8845,1.9595;-2.0642,.0265,1.5905;-2.3457,.1539,.6451;1.1405,2.3779,.699;.4149,2.9807,.8948;-2.2457,-.9206,1.7946;1.2022,2.3645,-.2871;1.1853,2.2388,-1.9767;1.7079,2.9201,-2.4135;-2.318,-2.6419,2.1405;-2.3862,-2.6929,3.0997;-1.5503,2.5868,-1.945;-.583,2.4496,-1.9946;-1.8352,2.6389,-2.8638;2.2779,-.1392,-2.5759;1.5282,-.7345,-2.6857;2.642,-.3869,-1.7184;-2.6839,.3253,-.9829;-2.2661,1.1515,-1.3222;-2.1713,-.3841,-1.3833; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4642380551 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 2.003e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9532,-1.1222,.8113;2.2955,-.877,.5158;.2502,-1.4245,-.3542;.8409,-2.1858,1.7072;.387,.0901,1.4758;.7055,1.0067,1.1356;-.6847,.0923,1.5427;1.5846,1.3734,-2.2408;-1.4027,-2.8845,1.9595;-2.0642,.0265,1.5905;-2.3457,.1539,.6451;1.1405,2.3779,.699;.4149,2.9807,.8948;-2.2457,-.9206,1.7946;1.2022,2.3645,-.2871;1.1853,2.2388,-1.9767;1.7079,2.9201,-2.4135;-2.318,-2.6419,2.1405;-2.3862,-2.6929,3.0997;-1.5503,2.5868,-1.945;-.583,2.4496,-1.9946;-1.8352,2.6389,-2.8638;2.2779,-.1392,-2.5759;1.5282,-.7345,-2.6857;2.642,-.3869,-1.7184;-2.6839,.3253,-.9829;-2.2661,1.1515,-1.3222;-2.1713,-.3841,-1.3833; 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 1995 GEPOL Volume 1276.3264 GEPOL Surface-area 951.9609 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30756259 924.46423806 -1858.77180064 -3137.44186518 1278.67006454 -0.07992423 -1862.83495538 928.52739280 2.00622509 56.000006454098 56.000006454098 112.000012908195 -59.254654417682 -5.080951249640 -64.335605667322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6716 -681.5839 -681.5563 -530.9141 -530.6438 -530.5472 -530.5334 -530.4886 -530.3030 -530.1639 -530.1138 -192.1830 -35.6270 -34.3485 -34.2645 -31.2800 -30.7958 -30.6076 -30.4447 -30.3745 -30.0674 -29.9928 -29.6966 -17.5959 -17.1796 -16.3594 -16.2646 -16.2017 -16.1899 -16.1235 -15.9856 -15.9496 -15.8516 -15.2286 -14.9771 -13.6008 -13.2497 -13.0499 -12.9905 -12.8087 -12.6529 -12.4462 -12.3464 -12.1565 -12.1034 -11.8313 -11.6672 -11.5026 -11.1915 -10.4390 -10.3806 -10.3658 -10.3280 -10.1919 -10.0488 -9.9789 2.8648 3.6069 4.0917 4.4086 4.8566 5.2845 5.8784 6.0001 6.5443 7.4120 7.5195 7.8272 7.9653 8.6669 8.7447 9.1373 9.4748 9.9613 10.4934 10.6843 11.6656 13.0882 14.1927 15.0002 21.6546 22.3700 22.9147 23.2730 23.3916 23.6036 23.8200 24.0579 24.3561 24.6957 25.3529 25.6644 25.9665 26.0405 26.3105 26.7886 27.0218 27.4146 27.4644 27.7597 27.9626 28.4385 29.2386 29.7075 29.7426 30.1460 30.3744 31.0353 31.1192 31.3538 31.6518 31.8164 32.0799 32.1164 32.2897 32.7175 32.8044 33.2534 33.3131 33.6427 33.9628 34.0124 34.2432 34.7423 34.9994 35.8537 36.2901 36.5561 36.7323 36.9362 37.4955 37.9078 39.0562 39.9172 40.4998 41.3655 41.8576 45.0227 45.8974 46.0109 47.0304 47.3748 47.7349 47.7822 47.8359 47.9894 48.1618 48.1943 48.2810 48.3312 48.3783 48.4351 48.4855 48.5171 48.6469 48.7434 48.7631 48.8552 48.9223 49.1264 49.2496 49.3056 49.5029 49.8135 51.4541 51.4992 52.0389 52.2892 53.0419 53.1921 54.0512 54.3143 54.6449 56.3572 57.1987 60.7693 65.1493 65.1952 66.6515 67.2095 68.1338 68.8863 69.1079 69.6398 69.6969 70.1609 71.8896 72.4421 72.8621 74.1862 74.5141 74.9460 76.0121 76.2368 77.4473 80.7925 82.9772 87.9932 88.9496 89.0351 270.2586 686.7290 688.6329 690.6157 692.3875 693.8740 695.8425 696.8909 699.2108 890.5676 891.5049 899.3312 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.703805 -0.403061 -0.403050 -0.399404 -0.823629 0.523474 0.524170 0.480275 0.470682 -0.941548 0.472866 -0.907257 0.472479 0.469339 0.482212 -0.895357 0.475912 -0.874173 0.472140 -0.911103 0.468865 0.461682 -0.871956 0.472567 0.472570 -0.914970 0.464957 0.457516 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2962 9.4031 9.4030 9.3994 8.8236 0.4765 0.4758 0.5197 0.5293 8.9415 0.5271 8.9073 0.5275 0.5307 0.5178 8.8954 0.5241 8.8742 0.5279 8.9111 0.5311 0.5383 8.8720 0.5274 0.5274 8.9150 0.5350 0.5425 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7038 -0.4031 -0.4030 -0.3994 -0.8236 0.5235 0.5242 0.4803 0.4707 -0.9415 0.4729 -0.9073 0.4725 0.4693 0.4822 -0.8954 0.4759 -0.8742 0.4721 -0.9111 0.4689 0.4617 -0.8720 0.4726 0.4726 -0.9150 0.4650 0.4575 3.6679 0.9974 1.0003 1.0007 1.8032 0.7483 0.7406 0.7930 0.7750 1.6311 0.8048 1.6625 0.7620 0.8048 0.7908 1.7025 0.7584 1.6795 0.7615 1.6346 0.8011 0.7713 1.6903 0.7649 0.7753 1.6323 0.8105 0.7785 3.6679 0.9974 1.0003 1.0007 1.8032 0.7483 0.7406 0.7930 0.7750 1.6311 0.8048 1.6625 0.7620 0.8048 0.7908 1.7025 0.7584 1.6795 0.7615 1.6346 0.8011 0.7713 1.6903 0.7649 0.7753 1.6323 0.8105 0.7785 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9263 0.9444 0.9384 0.7797 0.5124 0.4529 0.2291 0.2828 0.6279 0.1636 0.7421 0.6261 0.6529 0.1766 0.7608 0.6351 0.1509 0.1525 0.7566 0.1243 0.7635 0.6732 0.7721 0.1603 0.7573 0.7384 0.6509 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010930082 -934.227905034678 -10.23948 10.08404 -0.15544 14.20836 -12.49837 1.70999 -8.56649 6.39313 -2.17336 2.76979 7.04024 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9583,-1.1199,.8116;2.2983,-.867,.5187;.2562,-1.4185,-.3561;.8484,-2.1897,1.6993;.3897,.0887,1.4817;.708,1.0056,1.1409;-.6813,.0902,1.5458;1.5827,1.3722,-2.2411;-1.4077,-2.8827,1.9622;-2.0622,.028,1.5875;-2.3433,.1574,.6426;1.1415,2.3765,.7022;.4106,2.9744,.8921;-2.2475,-.918,1.7918;1.2061,2.3598,-.2835;1.1801,2.2341,-1.9736;1.6969,2.9186,-2.4109;-2.3226,-2.6389,2.1416;-2.3928,-2.69,3.1006;-1.5502,2.5845,-1.9431;-.5837,2.4437,-1.997;-1.8393,2.6411,-2.8597;2.2818,-.1399,-2.5792;1.5356,-.7391,-2.6884;2.648,-.3871,-1.7226;-2.6872,.328,-.9851;-2.2682,1.1538,-1.3246;-2.1771,-.3829,-1.3858; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4625986728 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 2.001e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9583,-1.1199,.8116;2.2983,-.867,.5187;.2562,-1.4185,-.3561;.8484,-2.1897,1.6993;.3897,.0887,1.4817;.708,1.0056,1.1409;-.6813,.0902,1.5458;1.5827,1.3722,-2.2411;-1.4077,-2.8827,1.9622;-2.0622,.028,1.5875;-2.3433,.1574,.6426;1.1415,2.3765,.7022;.4106,2.9744,.8921;-2.2475,-.918,1.7918;1.2061,2.3598,-.2835;1.1801,2.2341,-1.9736;1.6969,2.9186,-2.4109;-2.3226,-2.6389,2.1416;-2.3928,-2.69,3.1006;-1.5502,2.5845,-1.9431;-.5837,2.4437,-1.997;-1.8393,2.6411,-2.8597;2.2818,-.1399,-2.5792;1.5356,-.7391,-2.6884;2.648,-.3871,-1.7226;-2.6872,.328,-.9851;-2.2682,1.1538,-1.3246;-2.1771,-.3829,-1.3858; 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 1995 GEPOL Volume 1276.4722 GEPOL Surface-area 952.4665 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30755655 924.46259867 -1858.77015522 -3137.44548452 1278.67532930 -0.07997885 -1862.84577486 928.53821832 2.00621336 56.000009168146 56.000009168146 112.000018336292 -59.256020342322 -5.081074192142 -64.337094534464 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6710 -681.5919 -681.5461 -530.9120 -530.6402 -530.5471 -530.5396 -530.4940 -530.3025 -530.1538 -530.1068 -192.1779 -35.6310 -34.3570 -34.2584 -31.2816 -30.8021 -30.6099 -30.4505 -30.3763 -30.0748 -29.9950 -29.6933 -17.5899 -17.1829 -16.3643 -16.2743 -16.1991 -16.1930 -16.1260 -15.9906 -15.9515 -15.8531 -15.2277 -14.9820 -13.6038 -13.2503 -13.0485 -12.9914 -12.8088 -12.6537 -12.4499 -12.3478 -12.1559 -12.1012 -11.8322 -11.6674 -11.5003 -11.1942 -10.4413 -10.3841 -10.3666 -10.3312 -10.1910 -10.0454 -9.9755 2.8685 3.6035 4.0914 4.4136 4.8614 5.2895 5.8784 5.9969 6.5455 7.4111 7.5153 7.8240 7.9778 8.6742 8.7505 9.1364 9.4791 9.9726 10.5024 10.6792 11.6645 13.0818 14.2045 15.0086 21.6595 22.3730 22.9125 23.2807 23.3957 23.6030 23.8096 24.0595 24.3443 24.7053 25.3552 25.6657 25.9628 26.0455 26.3084 26.7954 27.0218 27.4136 27.4678 27.7661 27.9692 28.4389 29.2345 29.7073 29.7390 30.1274 30.3960 31.0214 31.1209 31.3583 31.6551 31.8127 32.0748 32.1249 32.2860 32.7189 32.7910 33.2542 33.3117 33.6543 33.9720 34.0156 34.2474 34.7446 34.9966 35.8641 36.2891 36.5385 36.7380 36.9450 37.4894 37.9106 39.0385 39.8913 40.4720 41.3566 41.8680 45.0221 45.9066 46.0371 47.0192 47.3798 47.7343 47.7721 47.8361 47.9950 48.1575 48.1927 48.2858 48.3326 48.3717 48.4308 48.4869 48.5153 48.6464 48.7456 48.7621 48.8566 48.9140 49.1509 49.2526 49.3064 49.4934 49.8187 51.4471 51.5047 52.0287 52.2995 53.0271 53.1786 54.0457 54.2929 54.6389 56.3692 57.1869 60.7686 65.1474 65.1987 66.6692 67.2400 68.1834 68.8705 69.1269 69.6493 69.7134 70.1689 71.8908 72.4506 72.8671 74.2383 74.5242 74.9986 75.9848 76.2505 77.4179 80.8030 82.9792 87.9891 88.9747 89.0597 270.2689 686.7246 688.6289 690.6216 692.3831 693.8867 695.8646 696.8914 699.2129 890.5770 891.5204 899.3402 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702819 -0.402063 -0.403637 -0.399021 -0.823503 0.523465 0.524238 0.480402 0.470654 -0.941907 0.472790 -0.907104 0.472517 0.469337 0.482218 -0.895030 0.476026 -0.874037 0.472150 -0.911113 0.469049 0.461604 -0.871901 0.472450 0.472453 -0.915375 0.465089 0.457433 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2972 9.4021 9.4036 9.3990 8.8235 0.4765 0.4758 0.5196 0.5293 8.9419 0.5272 8.9071 0.5275 0.5307 0.5178 8.8950 0.5240 8.8740 0.5279 8.9111 0.5310 0.5384 8.8719 0.5275 0.5275 8.9154 0.5349 0.5426 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7028 -0.4021 -0.4036 -0.3990 -0.8235 0.5235 0.5242 0.4804 0.4707 -0.9419 0.4728 -0.9071 0.4725 0.4693 0.4822 -0.8950 0.4760 -0.8740 0.4721 -0.9111 0.4690 0.4616 -0.8719 0.4725 0.4725 -0.9154 0.4651 0.4574 3.6693 0.9985 0.9994 1.0011 1.8037 0.7482 0.7406 0.7929 0.7748 1.6305 0.8050 1.6629 0.7620 0.8048 0.7908 1.7033 0.7582 1.6795 0.7615 1.6347 0.8010 0.7714 1.6902 0.7650 0.7752 1.6318 0.8103 0.7785 3.6693 0.9985 0.9994 1.0011 1.8037 0.7482 0.7406 0.7929 0.7748 1.6305 0.8050 1.6629 0.7620 0.8048 0.7908 1.7033 0.7582 1.6795 0.7615 1.6347 0.8010 0.7714 1.6902 0.7650 0.7752 1.6318 0.8103 0.7785 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9279 0.9437 0.9396 0.7794 0.5124 0.4536 0.2291 0.2821 0.6283 0.1632 0.7425 0.6261 0.6531 0.1767 0.7608 0.6354 0.1507 0.1523 0.7565 0.1250 0.7635 0.6725 0.7721 0.1610 0.7575 0.7388 0.6500 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010926031 -934.227943999980 -10.29134 10.12772 -0.16362 14.17414 -12.47165 1.70250 -8.55926 6.38208 -2.17718 2.76864 7.03732 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9588,-1.1285,.8129;2.3012,-.8806,.5325;.2638,-1.4194,-.3619;.8349,-2.2047,1.6916;.3919,.0806,1.4832;.7117,.9963,1.1393;-.6796,.0849,1.5457;1.5774,1.382,-2.2399;-1.3965,-2.8679,1.9689;-2.0599,.0296,1.5843;-2.3412,.1603,.6396;1.1431,2.3678,.7006;.4122,2.9647,.8958;-2.2486,-.915,1.79;1.2052,2.3584,-.2856;1.1757,2.2446,-1.9754;1.6992,2.9275,-2.407;-2.3149,-2.6367,2.1466;-2.3851,-2.6842,3.1059;-1.5527,2.5842,-1.9542;-.5853,2.4491,-2.0062;-1.8421,2.6311,-2.8708;2.2764,-.135,-2.5703;1.5273,-.7305,-2.6799;2.6383,-.3829,-1.7122;-2.6867,.3317,-.9883;-2.2677,1.1567,-1.3301;-2.1778,-.3809,-1.3874; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4859104335 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 1.999e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.137 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9588,-1.1285,.8129;2.3012,-.8806,.5325;.2638,-1.4194,-.3619;.8349,-2.2047,1.6916;.3919,.0806,1.4832;.7117,.9963,1.1393;-.6796,.0849,1.5457;1.5774,1.382,-2.2399;-1.3965,-2.8679,1.9689;-2.0599,.0296,1.5843;-2.3412,.1603,.6396;1.1431,2.3678,.7006;.4122,2.9647,.8958;-2.2486,-.915,1.79;1.2052,2.3584,-.2856;1.1757,2.2446,-1.9754;1.6992,2.9275,-2.407;-2.3149,-2.6367,2.1466;-2.3851,-2.6842,3.1059;-1.5527,2.5842,-1.9542;-.5853,2.4491,-2.0062;-1.8421,2.6311,-2.8708;2.2764,-.135,-2.5703;1.5273,-.7305,-2.6799;2.6383,-.3829,-1.7122;-2.6867,.3317,-.9883;-2.2677,1.1567,-1.3301;-2.1778,-.3809,-1.3874; 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 1993 GEPOL Volume 1275.8722 GEPOL Surface-area 951.4397 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30773595 924.48591043 -1858.79364638 -3137.45538172 1278.66173533 -0.07989789 -1862.84565520 928.53791925 2.00621387 56.000012125580 56.000012125580 112.000024251160 -59.256020465555 -5.081147719649 -64.337168185205 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6767 -681.6015 -681.5441 -530.9174 -530.6385 -530.5437 -530.5418 -530.4959 -530.3053 -530.1499 -530.1042 -192.1798 -35.6373 -34.3686 -34.2550 -31.2830 -30.8050 -30.6071 -30.4509 -30.3755 -30.0761 -29.9975 -29.6928 -17.5914 -17.1824 -16.3694 -16.2689 -16.2019 -16.1952 -16.1236 -15.9976 -15.9539 -15.8545 -15.2285 -14.9899 -13.6054 -13.2499 -13.0488 -12.9994 -12.8126 -12.6528 -12.4507 -12.3517 -12.1606 -12.1016 -11.8348 -11.6682 -11.5033 -11.1985 -10.4436 -10.3849 -10.3653 -10.3314 -10.1921 -10.0441 -9.9744 2.8685 3.6138 4.0988 4.4106 4.8570 5.2920 5.8788 6.0074 6.5489 7.4135 7.5144 7.8236 7.9825 8.6767 8.7769 9.1387 9.4712 9.9740 10.5065 10.6859 11.6673 13.0625 14.2357 15.0105 21.6591 22.3825 22.9037 23.2904 23.3942 23.5937 23.8137 24.0516 24.3403 24.7045 25.3633 25.6783 25.9640 26.0462 26.3039 26.7955 27.0327 27.4169 27.4618 27.7572 27.9559 28.4456 29.2238 29.7044 29.7565 30.1194 30.4172 31.0213 31.1197 31.3452 31.6587 31.8285 32.0606 32.1218 32.2853 32.7172 32.7803 33.2444 33.3000 33.6566 33.9741 34.0118 34.2447 34.7543 34.9721 35.8891 36.2888 36.5284 36.7357 36.9635 37.4795 37.9685 39.0738 39.9063 40.5548 41.3781 41.8788 45.0079 45.9053 46.0821 47.0302 47.3825 47.7429 47.7737 47.8377 47.9927 48.1542 48.1939 48.2901 48.3333 48.3709 48.4234 48.4906 48.5191 48.6457 48.7441 48.7529 48.8641 48.9099 49.1802 49.2638 49.3057 49.4608 49.8298 51.4542 51.5101 52.0367 52.2996 53.0308 53.1757 54.0379 54.2739 54.6329 56.3559 57.1587 60.7822 65.1840 65.2053 66.6818 67.2362 68.2044 68.8784 69.1309 69.6344 69.7065 70.1572 71.8607 72.4521 72.8769 74.2729 74.5141 75.0148 75.9531 76.2403 77.3979 80.8036 82.9930 87.9703 88.9842 89.0964 270.2689 686.7379 688.6654 690.6382 692.3844 693.8930 695.8608 696.8857 699.2161 890.5796 891.5340 899.3427 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.703195 -0.401135 -0.404260 -0.399126 -0.823462 0.523635 0.524232 0.480342 0.470369 -0.941530 0.472877 -0.907187 0.472487 0.469218 0.482160 -0.894494 0.476302 -0.874762 0.471969 -0.911315 0.469264 0.461634 -0.871981 0.472207 0.472484 -0.915686 0.465142 0.457419 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2968 9.4011 9.4043 9.3991 8.8235 0.4764 0.4758 0.5197 0.5296 8.9415 0.5271 8.9072 0.5275 0.5308 0.5178 8.8945 0.5237 8.8748 0.5280 8.9113 0.5307 0.5384 8.8720 0.5278 0.5275 8.9157 0.5349 0.5426 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7032 -0.4011 -0.4043 -0.3991 -0.8235 0.5236 0.5242 0.4803 0.4704 -0.9415 0.4729 -0.9072 0.4725 0.4692 0.4822 -0.8945 0.4763 -0.8748 0.4720 -0.9113 0.4693 0.4616 -0.8720 0.4722 0.4725 -0.9157 0.4651 0.4574 3.6687 0.9996 0.9986 1.0016 1.8040 0.7479 0.7406 0.7929 0.7758 1.6308 0.8050 1.6627 0.7620 0.8049 0.7909 1.7043 0.7580 1.6785 0.7617 1.6347 0.8008 0.7713 1.6899 0.7654 0.7751 1.6314 0.8104 0.7785 3.6687 0.9996 0.9986 1.0016 1.8040 0.7479 0.7406 0.7929 0.7758 1.6308 0.8050 1.6627 0.7620 0.8049 0.7909 1.7043 0.7580 1.6785 0.7617 1.6347 0.8008 0.7713 1.6899 0.7654 0.7751 1.6314 0.8104 0.7785 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9294 0.9427 0.9374 0.7801 0.5122 0.4533 0.2290 0.2824 0.6288 0.1626 0.7412 0.6260 0.6534 0.1768 0.7608 0.6352 0.1506 0.1527 0.7563 0.1254 0.7637 0.6720 0.7721 0.1615 0.7574 0.7390 0.6496 0.7702 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.010930716 -934.227960834748 -10.28742 10.13177 -0.15565 14.26784 -12.53092 1.73692 -8.55347 6.39001 -2.16346 2.77879 7.06313 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9588,-1.1285,.8129;2.3012,-.8806,.5325;.2638,-1.4194,-.3619;.8349,-2.2047,1.6916;.3919,.0806,1.4832;.7117,.9963,1.1393;-.6796,.0849,1.5457;1.5774,1.382,-2.2399;-1.3965,-2.8679,1.9689;-2.0599,.0296,1.5843;-2.3412,.1603,.6396;1.1431,2.3678,.7006;.4122,2.9647,.8958;-2.2486,-.915,1.79;1.2052,2.3584,-.2856;1.1757,2.2446,-1.9754;1.6992,2.9275,-2.407;-2.3149,-2.6367,2.1466;-2.3851,-2.6842,3.1059;-1.5527,2.5842,-1.9542;-.5853,2.4491,-2.0062;-1.8421,2.6311,-2.8708;2.2764,-.135,-2.5703;1.5273,-.7305,-2.6799;2.6383,-.3829,-1.7122;-2.6867,.3317,-.9883;-2.2677,1.1567,-1.3301;-2.1778,-.3809,-1.3874; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4859104335 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 1.999e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9588,-1.1285,.8129;2.3012,-.8806,.5325;.2638,-1.4194,-.3619;.8349,-2.2047,1.6916;.3919,.0806,1.4832;.7117,.9963,1.1393;-.6796,.0849,1.5457;1.5774,1.382,-2.2399;-1.3965,-2.8679,1.9689;-2.0599,.0296,1.5843;-2.3412,.1603,.6396;1.1431,2.3678,.7006;.4122,2.9647,.8958;-2.2486,-.915,1.79;1.2052,2.3584,-.2856;1.1757,2.2446,-1.9754;1.6992,2.9275,-2.407;-2.3149,-2.6367,2.1466;-2.3851,-2.6842,3.1059;-1.5527,2.5842,-1.9542;-.5853,2.4491,-2.0062;-1.8421,2.6311,-2.8708;2.2764,-.135,-2.5703;1.5273,-.7305,-2.6799;2.6383,-.3829,-1.7122;-2.6867,.3317,-.9883;-2.2677,1.1567,-1.3301;-2.1778,-.3809,-1.3874; 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 1993 GEPOL Volume 1275.8722 GEPOL Surface-area 951.4397 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30773785 924.48591043 -1858.79364828 -3137.45561557 1278.66196729 -0.07989787 -1862.84583306 928.53809521 2.00621368 56.000012126364 56.000012126364 112.000024252728 -59.256024261568 -5.081147892240 -64.337172153809 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 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