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:1.2241,-1.7588,.1924;2.3507,-.9649,.0466;.4248,-1.6958,-.9617;1.5796,-3.0801,.4192;.4539,-1.2733,1.3801;.5247,-.2612,1.6469;-.5555,-1.5144,1.3867;-.5329,.4499,-3.5863;-1.5098,1.4212,-1.6513;-2.0086,-1.7506,1.4056;-2.4109,-.8457,1.3371;.4878,1.0793,2.1379;.4261,1.7789,1.4279;-2.2246,-2.1893,.5737;1.285,1.2757,2.6333;-.3093,.6336,-2.6688;-.12,-.2257,-2.2722;-2.0229,1.9203,-.9812;-2.5858,2.5277,-1.472;.2746,2.9114,.2841;.9367,2.6485,-.3888;-.5798,2.6834,-.1282;1.9909,1.9597,-1.6719;1.2647,1.5311,-2.1586;2.4088,1.2368,-1.1939;-2.9736,.7278,1.2904;-2.6802,1.1152,.4382;-2.4174,1.1649,1.9478; 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 933.1852222166 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 1.974e-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:1.2241,-1.7588,.1924;2.3507,-.9649,.0466;.4248,-1.6958,-.9617;1.5796,-3.0801,.4192;.4539,-1.2733,1.3801;.5247,-.2612,1.6469;-.5555,-1.5144,1.3867;-.5329,.4499,-3.5863;-1.5098,1.4212,-1.6513;-2.0086,-1.7506,1.4056;-2.4109,-.8457,1.3371;.4878,1.0793,2.1379;.4261,1.7789,1.4279;-2.2246,-2.1893,.5737;1.285,1.2757,2.6333;-.3093,.6336,-2.6688;-.12,-.2257,-2.2722;-2.0229,1.9203,-.9812;-2.5858,2.5277,-1.472;.2746,2.9114,.2841;.9367,2.6485,-.3888;-.5798,2.6834,-.1282;1.9909,1.9597,-1.6719;1.2647,1.5311,-2.1586;2.4088,1.2368,-1.1939;-2.9736,.7278,1.2904;-2.6802,1.1152,.4382;-2.4174,1.1649,1.9478; 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 1270.6493 GEPOL Surface-area 941.6627 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31288553 933.18522222 -1867.49810774 -3153.98335254 1286.48524480 -0.08197017 -1862.85625427 928.54336874 2.00621351 55.999959977168 55.999959977168 111.999919954336 -59.256883823020 -5.083151145148 -64.340034968167 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 -681.7623 -681.7083 -681.5100 -531.0093 -530.8322 -530.5138 -530.5044 -530.4814 -530.2427 -530.2117 -529.9597 -192.2511 -35.7097 -34.4484 -34.3147 -31.3822 -30.8636 -30.6077 -30.4751 -30.2565 -30.1582 -29.9379 -29.6539 -17.7601 -17.2312 -16.6247 -16.3551 -16.3206 -16.2603 -16.0535 -15.9653 -15.8760 -15.7564 -15.3127 -15.0547 -13.6529 -13.3343 -13.0595 -12.9812 -12.8359 -12.7304 -12.5327 -12.2474 -12.1657 -12.0850 -11.9375 -11.5807 -11.5455 -11.2393 -10.5744 -10.4659 -10.3506 -10.2934 -10.1147 -10.0593 -9.9226 2.6743 3.7381 4.2014 4.3766 5.0474 5.3887 6.1312 6.3761 6.8176 7.1126 7.7366 7.7743 8.1846 8.5139 8.8854 9.2053 9.3228 9.6815 10.2866 10.7107 11.5263 13.0495 13.9879 14.9042 21.5779 22.3924 22.7975 23.0111 23.2678 23.4399 23.5332 24.4081 24.7422 25.2166 25.3473 25.4732 26.0938 26.3399 26.4184 26.6645 27.3686 27.5301 27.7881 27.9477 28.4296 28.9733 29.3664 29.5831 29.9381 30.3032 30.4698 30.8425 31.0942 31.4743 31.7763 31.8800 32.2751 32.3943 32.5054 32.8149 32.9476 33.2338 33.6548 33.7339 34.1001 34.2636 34.5100 34.7596 35.1036 35.1478 35.7279 36.5218 36.8975 37.0721 37.5445 38.2754 38.6682 39.8369 40.7899 41.4274 41.9200 44.9262 45.6343 45.9730 46.9442 47.6421 47.7592 47.8820 47.9816 48.1096 48.1346 48.1808 48.2371 48.3757 48.4502 48.4823 48.6265 48.6689 48.7826 48.8269 48.8932 49.0670 49.1999 49.3476 49.4761 49.6243 50.2321 50.9630 51.6556 51.7152 51.8106 52.1253 52.8684 53.1556 53.6523 54.2037 54.7831 55.7772 56.1114 60.5193 66.0279 66.4617 66.9099 67.4893 68.0005 68.6709 69.0216 69.7918 70.0460 70.2449 70.4726 72.6215 73.4134 74.0752 74.8757 74.9790 75.1158 76.3132 77.3097 80.8659 82.4053 87.8015 88.9068 88.9424 270.3934 686.4217 690.2918 691.4869 693.0572 693.4211 695.7468 696.7945 698.9294 890.1834 890.9796 898.9182 -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 0.709965 -0.394603 -0.406253 -0.390417 -0.820225 0.531041 0.525981 0.483495 0.478047 -0.908032 0.476510 -0.914846 0.479170 0.474021 0.474956 -0.866714 0.477966 -0.890618 0.474128 -0.940207 0.452978 0.456935 -0.903639 0.460502 0.457532 -0.908634 0.470792 0.460169 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 4.2900 9.3946 9.4063 9.3904 8.8202 0.4690 0.4740 0.5165 0.5220 8.9080 0.5235 8.9148 0.5208 0.5260 0.5250 8.8667 0.5220 8.8906 0.5259 8.9402 0.5470 0.5431 8.9036 0.5395 0.5425 8.9086 0.5292 0.5398 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 0.7100 -0.3946 -0.4063 -0.3904 -0.8202 0.5310 0.5260 0.4835 0.4780 -0.9080 0.4765 -0.9148 0.4792 0.4740 0.4750 -0.8667 0.4780 -0.8906 0.4741 -0.9402 0.4530 0.4569 -0.9036 0.4605 0.4575 -0.9086 0.4708 0.4602 3.6528 1.0061 1.0015 1.0076 1.8087 0.7363 0.7437 0.7521 0.7913 1.6611 0.7999 1.6520 0.8003 0.7615 0.7597 1.7309 0.7770 1.7026 0.7603 1.6118 0.8217 0.8128 1.6411 0.8062 0.7846 1.6439 0.8007 0.7760 3.6528 1.0061 1.0015 1.0076 1.8087 0.7363 0.7437 0.7521 0.7913 1.6611 0.7999 1.6520 0.8003 0.7615 0.7597 1.7309 0.7770 1.7026 0.7603 1.6118 0.8217 0.8128 1.6411 0.8062 0.7846 1.6439 0.8007 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9476 0.8983 0.9803 0.7722 0.4823 0.5001 0.2447 0.2378 0.7510 0.1347 0.6523 0.6220 0.7584 0.1759 0.5956 0.7580 0.2018 0.7081 0.1086 0.7586 0.1240 0.1315 0.6737 0.6883 0.1485 0.6972 0.7627 0.6682 0.7677 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 23 17 18 17 21 17 26 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011331260 -934.229611354338 -14.42152 12.05651 -2.36501 19.61353 -17.66673 1.94680 -1.58540 -0.54541 -2.13081 3.73144 9.48456 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:1.2273,-1.7614,.1929;2.3562,-.9671,.0521;.4331,-1.6951,-.9637;1.5786,-3.0851,.416;.4524,-1.2731,1.3763;.5241,-.2604,1.6437;-.5572,-1.5139,1.3812;-.5296,.446,-3.584;-1.5106,1.425,-1.6506;-2.0098,-1.7531,1.4033;-2.4098,-.8458,1.3392;.4903,1.0812,2.1407;.4237,1.7801,1.4274;-2.23,-2.1873,.5712;1.2959,1.2774,2.6304;-.3089,.6316,-2.6651;-.1266,-.2279,-2.2645;-2.0268,1.9226,-.9813;-2.5895,2.5281,-1.4741;.2719,2.9141,.2844;.9343,2.6508,-.3884;-.583,2.6871,-.1287;1.99,1.9587,-1.669;1.2652,1.5299,-2.1571;2.4076,1.2345,-1.1921;-2.9704,.7273,1.29;-2.6794,1.1143,.4378;-2.4179,1.1672,1.9454; 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 932.8770602404 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 1.980e-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 0.023 sec Total time needed 0.038 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:1.2273,-1.7614,.1929;2.3562,-.9671,.0521;.4331,-1.6951,-.9637;1.5786,-3.0851,.416;.4524,-1.2731,1.3763;.5241,-.2604,1.6437;-.5572,-1.5139,1.3812;-.5296,.446,-3.584;-1.5106,1.425,-1.6506;-2.0098,-1.7531,1.4033;-2.4098,-.8458,1.3392;.4903,1.0812,2.1407;.4237,1.7801,1.4274;-2.23,-2.1873,.5712;1.2959,1.2774,2.6304;-.3089,.6316,-2.6651;-.1266,-.2279,-2.2645;-2.0268,1.9226,-.9813;-2.5895,2.5281,-1.4741;.2719,2.9141,.2844;.9343,2.6508,-.3884;-.583,2.6871,-.1287;1.99,1.9587,-1.669;1.2652,1.5299,-2.1571;2.4076,1.2345,-1.1921;-2.9704,.7273,1.29;-2.6794,1.1143,.4378;-2.4179,1.1672,1.9454; 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 1994 GEPOL Volume 1271.1450 GEPOL Surface-area 941.9860 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31289730 932.87706024 -1867.18995754 -3153.36714541 1286.17718786 -0.08205893 -1862.83570092 928.52280362 2.00623581 55.999960812108 55.999960812108 111.999921624217 -59.254614084414 -5.082909102988 -64.337523187402 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 -681.7624 -681.7001 -681.5177 -531.0201 -530.8261 -530.5120 -530.4872 -530.4861 -530.2450 -530.2135 -529.9644 -192.2577 -35.7052 -34.4425 -34.3150 -31.3737 -30.8530 -30.5927 -30.4710 -30.2558 -30.1460 -29.9527 -29.6466 -17.7586 -17.2246 -16.6161 -16.3537 -16.2806 -16.2554 -16.0469 -15.9853 -15.8720 -15.7531 -15.3105 -15.0501 -13.6459 -13.3314 -13.0624 -12.9775 -12.8368 -12.7291 -12.5343 -12.2429 -12.1640 -12.0866 -11.9362 -11.5830 -11.5460 -11.2354 -10.5692 -10.4595 -10.3488 -10.2933 -10.1216 -10.0597 -9.9201 2.6711 3.7381 4.1905 4.3785 5.0356 5.3951 6.1340 6.3659 6.7978 7.1121 7.7320 7.7710 8.1837 8.5081 8.8784 9.1912 9.3159 9.6751 10.2676 10.7052 11.5250 13.0288 13.9771 14.8845 21.5886 22.3961 22.8048 23.0064 23.2740 23.4430 23.5273 24.3941 24.7408 25.2206 25.3450 25.4736 26.0927 26.3381 26.4264 26.6636 27.3553 27.5330 27.7845 27.9409 28.4415 28.9769 29.3746 29.5882 29.9384 30.2992 30.4681 30.8450 31.0880 31.4617 31.7757 31.8926 32.2813 32.3884 32.5010 32.8139 32.9338 33.2359 33.6404 33.7316 34.1001 34.2575 34.4992 34.7604 35.1040 35.1406 35.7243 36.5150 36.8872 37.0498 37.5499 38.2934 38.6592 39.8303 40.7924 41.4308 41.9127 44.9228 45.6281 45.9658 46.9416 47.6530 47.7663 47.8853 47.9773 48.1095 48.1437 48.1854 48.2385 48.3769 48.4513 48.4818 48.6128 48.6672 48.7744 48.8278 48.8868 49.0667 49.1964 49.3452 49.4744 49.5693 50.2173 50.9670 51.6555 51.7219 51.8007 52.1236 52.8663 53.1513 53.6369 54.2034 54.7733 55.7763 56.1156 60.5175 65.9835 66.4426 66.9048 67.4831 68.0643 68.6786 69.0264 69.6842 70.0167 70.1886 70.4533 72.6128 73.4001 74.0459 74.8932 74.9791 75.1291 76.2209 77.2537 80.7679 82.3929 87.7783 88.8721 88.9394 270.3774 686.4201 690.2991 691.4757 693.0494 693.4097 695.7397 696.7823 698.9095 890.1874 890.9514 898.9020 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 0.711241 -0.395874 -0.405792 -0.390770 -0.820267 0.530667 0.526054 0.483467 0.477927 -0.908056 0.476717 -0.914446 0.478863 0.473915 0.474934 -0.866760 0.477878 -0.890595 0.474137 -0.939976 0.453014 0.456925 -0.903653 0.460455 0.457525 -0.908784 0.470940 0.460315 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 4.2888 9.3959 9.4058 9.3908 8.8203 0.4693 0.4739 0.5165 0.5221 8.9081 0.5233 8.9144 0.5211 0.5261 0.5251 8.8668 0.5221 8.8906 0.5259 8.9400 0.5470 0.5431 8.9037 0.5395 0.5425 8.9088 0.5291 0.5397 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 0.7112 -0.3959 -0.4058 -0.3908 -0.8203 0.5307 0.5261 0.4835 0.4779 -0.9081 0.4767 -0.9144 0.4789 0.4739 0.4749 -0.8668 0.4779 -0.8906 0.4741 -0.9400 0.4530 0.4569 -0.9037 0.4605 0.4575 -0.9088 0.4709 0.4603 3.6512 1.0045 1.0020 1.0075 1.8087 0.7369 0.7437 0.7522 0.7914 1.6612 0.7995 1.6528 0.8003 0.7615 0.7599 1.7308 0.7772 1.7026 0.7603 1.6122 0.8216 0.8128 1.6411 0.8062 0.7846 1.6437 0.8007 0.7758 3.6512 1.0045 1.0020 1.0075 1.8087 0.7369 0.7437 0.7522 0.7914 1.6612 0.7995 1.6528 0.8003 0.7615 0.7599 1.7308 0.7772 1.7026 0.7603 1.6122 0.8216 0.8128 1.6411 0.8062 0.7846 1.6437 0.8007 0.7758 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9459 0.8986 0.9799 0.7725 0.4821 0.4997 0.2454 0.2380 0.7510 0.1346 0.6525 0.6217 0.7586 0.1758 0.5956 0.7580 0.2018 0.7079 0.1087 0.7587 0.1238 0.1316 0.6738 0.6884 0.1484 0.6972 0.7627 0.6681 0.7676 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 23 17 18 17 21 17 26 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011327391 -934.229647082149 -14.45829 12.08080 -2.37749 19.63615 -17.68341 1.95274 -1.59228 -0.54562 -2.13790 3.74650 9.52285 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:1.2304,-1.7641,.1916;2.3635,-.9712,.0581;.4444,-1.6975,-.9701;1.5764,-3.0893,.4169;.4514,-1.2717,1.3698;.5267,-.2594,1.6394;-.5582,-1.5131,1.3769;-.5285,.4396,-3.5773;-1.5165,1.4266,-1.6488;-2.011,-1.7522,1.3978;-2.4082,-.8431,1.3312;.4945,1.0835,2.1404;.425,1.7838,1.4269;-2.234,-2.1871,.5672;1.3054,1.278,2.6255;-.3117,.6282,-2.6577;-.1283,-.23,-2.2542;-2.032,1.9277,-.9818;-2.5942,2.5306,-1.4782;.2681,2.917,.285;.93,2.6523,-.388;-.5875,2.6912,-.1279;1.9888,1.9561,-1.6649;1.2634,1.5259,-2.1507;2.4054,1.2321,-1.1863;-2.9669,.7277,1.2903;-2.68,1.1166,.4382;-2.4149,1.1673,1.9447; 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 932.7070566381 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 1.985e-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:1.2304,-1.7641,.1916;2.3635,-.9712,.0581;.4444,-1.6975,-.9701;1.5764,-3.0893,.4169;.4514,-1.2717,1.3698;.5267,-.2594,1.6394;-.5582,-1.5131,1.3769;-.5285,.4396,-3.5773;-1.5165,1.4266,-1.6488;-2.011,-1.7522,1.3978;-2.4082,-.8431,1.3312;.4945,1.0835,2.1404;.425,1.7838,1.4269;-2.234,-2.1871,.5672;1.3054,1.278,2.6255;-.3117,.6282,-2.6577;-.1283,-.23,-2.2542;-2.032,1.9277,-.9818;-2.5942,2.5306,-1.4782;.2681,2.917,.285;.93,2.6523,-.388;-.5875,2.6912,-.1279;1.9888,1.9561,-1.6649;1.2634,1.5259,-2.1507;2.4054,1.2321,-1.1863;-2.9669,.7277,1.2903;-2.68,1.1166,.4382;-2.4149,1.1673,1.9447; 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 1271.4227 GEPOL Surface-area 942.0672 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31290277 932.70705664 -1867.01995941 -3153.02058319 1286.00062378 -0.08212182 -1862.82724007 928.51433730 2.00624499 55.999959719940 55.999959719940 111.999919439880 -59.253488325189 -5.082791648585 -64.336279973774 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 -681.7725 -681.6946 -681.5192 -531.0266 -530.8265 -530.5081 -530.4984 -530.4861 -530.2411 -530.2142 -529.9715 -192.2653 -35.7012 -34.4398 -34.3148 -31.3690 -30.8490 -30.5888 -30.4697 -30.2556 -30.1421 -29.9569 -29.6463 -17.7618 -17.2263 -16.6135 -16.3513 -16.2704 -16.2477 -16.0423 -15.9957 -15.8659 -15.7552 -15.3089 -15.0465 -13.6421 -13.3276 -13.0649 -12.9755 -12.8362 -12.7298 -12.5349 -12.2419 -12.1648 -12.0895 -11.9379 -11.5847 -11.5473 -11.2351 -10.5679 -10.4584 -10.3476 -10.2923 -10.1247 -10.0613 -9.9220 2.6687 3.7398 4.1823 4.3777 5.0312 5.3992 6.1361 6.3635 6.7888 7.1072 7.7330 7.7660 8.1853 8.5078 8.8810 9.1827 9.3094 9.6711 10.2539 10.6953 11.5291 13.0184 13.9741 14.8622 21.5832 22.3991 22.8115 23.0031 23.2740 23.4463 23.5281 24.3847 24.7429 25.2198 25.3440 25.4655 26.0952 26.3375 26.4289 26.6625 27.3510 27.5358 27.7880 27.9283 28.4462 28.9774 29.3863 29.5877 29.9485 30.2979 30.4611 30.8515 31.0883 31.4554 31.7787 31.9046 32.2937 32.3895 32.4953 32.8083 32.9298 33.2324 33.6231 33.7253 34.0986 34.2604 34.4810 34.7695 35.1017 35.1387 35.7149 36.5077 36.8665 37.0302 37.5525 38.3163 38.6533 39.8290 40.8050 41.4460 41.9107 44.9154 45.6035 45.9526 46.9367 47.6569 47.7693 47.8841 47.9736 48.1099 48.1476 48.1849 48.2426 48.3788 48.4523 48.4811 48.6053 48.6629 48.7675 48.8255 48.8814 49.0637 49.1905 49.3454 49.4724 49.5475 50.2034 50.9671 51.6579 51.7267 51.7997 52.1278 52.8749 53.1509 53.6227 54.2005 54.7493 55.7774 56.1123 60.5205 65.9466 66.4598 66.8980 67.4882 68.0878 68.6955 69.0309 69.6393 70.0003 70.1637 70.4362 72.6086 73.3814 74.0341 74.8793 74.9958 75.1312 76.1800 77.2251 80.7135 82.3789 87.7672 88.8240 88.9436 270.3652 686.4261 690.3036 691.4701 693.0467 693.4057 695.7401 696.7699 698.8704 890.1790 890.9272 898.8823 -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 0.712569 -0.397431 -0.405200 -0.391051 -0.819944 0.530481 0.526151 0.483404 0.477840 -0.908283 0.476812 -0.914790 0.478828 0.473830 0.474869 -0.867176 0.477922 -0.890503 0.474157 -0.939725 0.453047 0.456982 -0.903592 0.460370 0.457476 -0.908554 0.471023 0.460486 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 4.2874 9.3974 9.4052 9.3911 8.8199 0.4695 0.4738 0.5166 0.5222 8.9083 0.5232 8.9148 0.5212 0.5262 0.5251 8.8672 0.5221 8.8905 0.5258 8.9397 0.5470 0.5430 8.9036 0.5396 0.5425 8.9086 0.5290 0.5395 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 0.7126 -0.3974 -0.4052 -0.3911 -0.8199 0.5305 0.5262 0.4834 0.4778 -0.9083 0.4768 -0.9148 0.4788 0.4738 0.4749 -0.8672 0.4779 -0.8905 0.4742 -0.9397 0.4530 0.4570 -0.9036 0.4604 0.4575 -0.9086 0.4710 0.4605 3.6494 1.0023 1.0030 1.0072 1.8090 0.7372 0.7436 0.7522 0.7914 1.6609 0.7993 1.6526 0.8001 0.7615 0.7599 1.7302 0.7774 1.7027 0.7603 1.6126 0.8215 0.8127 1.6411 0.8063 0.7847 1.6441 0.8007 0.7756 3.6494 1.0023 1.0030 1.0072 1.8090 0.7372 0.7436 0.7522 0.7914 1.6609 0.7993 1.6526 0.8001 0.7615 0.7599 1.7302 0.7774 1.7027 0.7603 1.6126 0.8215 0.8127 1.6411 0.8063 0.7847 1.6441 0.8007 0.7756 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9437 0.8989 0.9794 0.7730 0.4823 0.4992 0.2455 0.2383 0.7511 0.1344 0.6529 0.6210 0.7587 0.1763 0.5952 0.7580 0.2020 0.7072 0.1089 0.7587 0.1237 0.1316 0.6737 0.6885 0.1483 0.6972 0.7628 0.6681 0.7675 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 23 17 18 17 21 17 26 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011328099 -934.229665479361 -14.49830 12.10973 -2.38857 19.66000 -17.70889 1.95111 -1.58989 -0.54982 -2.13971 3.75372 9.54121 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:1.2304,-1.7641,.1916;2.3635,-.9712,.0581;.4444,-1.6975,-.9701;1.5764,-3.0893,.4169;.4514,-1.2717,1.3698;.5267,-.2594,1.6394;-.5582,-1.5131,1.3769;-.5285,.4396,-3.5773;-1.5165,1.4266,-1.6488;-2.011,-1.7522,1.3978;-2.4082,-.8431,1.3312;.4945,1.0835,2.1404;.425,1.7838,1.4269;-2.234,-2.1871,.5672;1.3054,1.278,2.6255;-.3117,.6282,-2.6577;-.1283,-.23,-2.2542;-2.032,1.9277,-.9818;-2.5942,2.5306,-1.4782;.2681,2.917,.285;.93,2.6523,-.388;-.5875,2.6912,-.1279;1.9888,1.9561,-1.6649;1.2634,1.5259,-2.1507;2.4054,1.2321,-1.1863;-2.9669,.7277,1.2903;-2.68,1.1166,.4382;-2.4149,1.1673,1.9447; 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 932.7070566381 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 1.985e-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 0.022 sec Total time needed 0.037 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:1.2304,-1.7641,.1916;2.3635,-.9712,.0581;.4444,-1.6975,-.9701;1.5764,-3.0893,.4169;.4514,-1.2717,1.3698;.5267,-.2594,1.6394;-.5582,-1.5131,1.3769;-.5285,.4396,-3.5773;-1.5165,1.4266,-1.6488;-2.011,-1.7522,1.3978;-2.4082,-.8431,1.3312;.4945,1.0835,2.1404;.425,1.7838,1.4269;-2.234,-2.1871,.5672;1.3054,1.278,2.6255;-.3117,.6282,-2.6577;-.1283,-.23,-2.2542;-2.032,1.9277,-.9818;-2.5942,2.5306,-1.4782;.2681,2.917,.285;.93,2.6523,-.388;-.5875,2.6912,-.1279;1.9888,1.9561,-1.6649;1.2634,1.5259,-2.1507;2.4054,1.2321,-1.1863;-2.9669,.7277,1.2903;-2.68,1.1166,.4382;-2.4149,1.1673,1.9447; 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 1271.4227 GEPOL Surface-area 942.0672 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31291435 932.70705664 -1867.01997099 -3153.02127010 1286.00129911 -0.08212064 -1862.82814545 928.51523110 2.00624404 55.999959723233 55.999959723233 111.999919446466 -59.253510280213 -5.082792580999 -64.336302861211 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 -681.7703 -681.6988 -681.5200 -531.0264 -530.8274 -530.5100 -530.5048 -530.4859 -530.2367 -530.2154 -529.9718 -192.2671 -35.7018 -34.4405 -34.3152 -31.3699 -30.8492 -30.5896 -30.4702 -30.2561 -30.1431 -29.9561 -29.6472 -17.7624 -17.2272 -16.6136 -16.3515 -16.2714 -16.2490 -16.0425 -15.9949 -15.8661 -15.7556 -15.3092 -15.0472 -13.6426 -13.3276 -13.0652 -12.9761 -12.8364 -12.7300 -12.5353 -12.2426 -12.1649 -12.0902 -11.9383 -11.5847 -11.5476 -11.2356 -10.5681 -10.4602 -10.3484 -10.2928 -10.1232 -10.0618 -9.9226 2.6685 3.7397 4.1818 4.3777 5.0305 5.3995 6.1359 6.3632 6.7883 7.1069 7.7327 7.7660 8.1853 8.5077 8.8806 9.1823 9.3092 9.6708 10.2530 10.6947 11.5283 13.0176 13.9734 14.8612 21.5827 22.3989 22.8110 23.0031 23.2735 23.4460 23.5283 24.3842 24.7426 25.2195 25.3438 25.4650 26.0950 26.3372 26.4287 26.6624 27.3504 27.5359 27.7876 27.9282 28.4460 28.9772 29.3859 29.5874 29.9481 30.2976 30.4609 30.8512 31.0881 31.4551 31.7783 31.9040 32.2935 32.3894 32.4950 32.8080 32.9294 33.2322 33.6224 33.7251 34.0983 34.2600 34.4807 34.7695 35.1016 35.1384 35.7149 36.5075 36.8661 37.0298 37.5522 38.3159 38.6531 39.8287 40.8046 41.4458 41.9104 44.9148 45.6030 45.9521 46.9364 47.6565 47.7689 47.8838 47.9735 48.1095 48.1470 48.1843 48.2424 48.3784 48.4521 48.4803 48.6064 48.6626 48.7675 48.8251 48.8809 49.0636 49.1902 49.3451 49.4718 49.5469 50.2021 50.9671 51.6576 51.7263 51.7994 52.1272 52.8746 53.1507 53.6226 54.2005 54.7484 55.7771 56.1120 60.5198 65.9457 66.4596 66.8973 67.4880 68.0890 68.6951 69.0305 69.6377 69.9995 70.1630 70.4354 72.6086 73.3812 74.0341 74.8794 74.9954 75.1318 76.1784 77.2241 80.7123 82.3782 87.7666 88.8229 88.9430 270.3637 686.4258 690.3040 691.4685 693.0456 693.4052 695.7407 696.7682 698.8691 890.1791 890.9255 898.8815 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 0.712554 -0.397483 -0.405149 -0.391045 -0.819893 0.530474 0.526153 0.483383 0.477836 -0.908325 0.476800 -0.914859 0.478851 0.473854 0.474854 -0.867196 0.477941 -0.890497 0.474158 -0.939701 0.453052 0.456982 -0.903609 0.460376 0.457477 -0.908504 0.471014 0.460502 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 4.2874 9.3975 9.4051 9.3910 8.8199 0.4695 0.4738 0.5166 0.5222 8.9083 0.5232 8.9149 0.5211 0.5261 0.5251 8.8672 0.5221 8.8905 0.5258 8.9397 0.5469 0.5430 8.9036 0.5396 0.5425 8.9085 0.5290 0.5395 5.0000 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