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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1196,-1.4514,-.7442;.8751,-2.4718,-1.2419;-.5593,-.7718,-1.7621;-.8131,-1.9173,.2044;1.0303,-.4957,-.0114;.5737,.2857,.523;1.833,-.0992,-.5349;.5694,.5728,4.3652;.8245,2.8202,-1.4086;.3184,-2.4996,2.2005;2.9068,.6963,-1.1493;2.5482,1.6302,-1.1235;.0362,1.3741,1.2856;-.8786,1.5642,.9897;3.0966,.4851,-2.0664;-.0062,1.0642,2.2276;1.662,2.978,-.9174;1.3975,2.9683,.0079;.0112,.2386,3.6611;.3702,-.6429,3.4202;1.0375,-2.0955,2.6957;1.6526,-1.8199,2.0091;-3.3264,-.6661,-.3828;-3.263,-.7973,-1.3328;-2.6272,-1.2325,-.0292;-2.4122,1.7744,.1445;-2.8108,.8864,-.038;-3.1049,2.3169,.5262;-.6743,2.2401,-2.1001;-.56,1.3031,-2.2866;-1.3657,2.2625,-1.4219; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.9922858229 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.791e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.044 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1196,-1.4514,-.7442;.8751,-2.4718,-1.2419;-.5593,-.7718,-1.7621;-.8131,-1.9173,.2044;1.0303,-.4957,-.0114;.5737,.2857,.523;1.833,-.0992,-.5349;.5694,.5728,4.3652;.8245,2.8202,-1.4086;.3184,-2.4996,2.2005;2.9068,.6963,-1.1493;2.5482,1.6302,-1.1235;.0362,1.3741,1.2856;-.8786,1.5642,.9897;3.0966,.4851,-2.0664;-.0062,1.0642,2.2276;1.662,2.978,-.9174;1.3975,2.9683,.0079;.0112,.2386,3.6611;.3702,-.6429,3.4202;1.0375,-2.0955,2.6957;1.6526,-1.8199,2.0091;-3.3264,-.6661,-.3828;-3.263,-.7973,-1.3328;-2.6272,-1.2325,-.0292;-2.4122,1.7744,.1445;-2.8108,.8864,-.038;-3.1049,2.3169,.5262;-.6743,2.2401,-2.1001;-.56,1.3031,-2.2866;-1.3657,2.2625,-1.4219; -1010.55075381 1091.99228582 -2102.54303963 -3576.35972326 1473.81668363 -2014.99283054 1004.44207672 2.00608166 60.999970658609 60.999970658609 121.999941317219 -64.261249090834 -5.528859710695 -69.790108801529 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.4201 -10.9099 -10.7917 -10.7358 -10.6143 -10.5718 -10.4159 -10.1937 -9.9507 2.1623 2.9730 3.2880 3.6721 4.0374 4.4088 4.8720 5.3853 5.7567 6.4606 6.6725 7.3555 7.4313 7.9380 8.3122 8.3801 8.6015 9.0966 9.3598 9.5016 9.6994 11.0083 11.3735 13.0653 14.0737 15.0101 21.2564 22.0346 22.3689 22.5575 22.7000 22.8443 23.2412 23.2743 23.8452 24.0062 24.3462 24.7045 24.9147 25.0742 25.6360 25.9377 26.1801 26.3049 26.9040 27.2657 27.5137 27.7159 28.2255 28.3312 28.8110 28.9758 29.1778 29.4750 29.9475 30.1926 30.6474 31.0720 31.2213 31.4115 31.5501 31.8045 32.0427 32.1728 32.2327 32.4331 32.7952 32.8511 33.1388 33.5367 34.1178 34.4413 34.6674 34.9874 35.5562 36.0084 36.1394 36.7017 36.8940 37.1356 37.3953 37.4748 37.9928 38.8877 40.0150 41.1548 41.9185 42.2447 45.3468 45.6051 46.0182 46.4751 47.0950 47.2939 47.4832 47.6761 47.7646 47.7674 47.8837 47.9657 47.9936 48.0831 48.1168 48.1360 48.2376 48.2991 48.4278 48.5808 48.5905 48.6656 48.7091 48.7741 48.8467 48.9593 49.1014 49.2041 49.6165 50.4151 51.0515 51.4684 52.2353 52.4700 52.6724 53.1807 53.3309 53.6273 53.7732 54.4231 55.6345 56.9278 60.2354 64.8097 65.7792 66.3332 66.4994 67.8070 68.1904 68.4944 68.9258 69.1305 69.5393 69.9641 71.7776 72.3029 72.7584 73.4113 73.7145 74.5287 74.7727 75.0176 75.7718 76.9162 80.4953 82.3474 88.5106 88.9513 89.4812 270.1745 686.7681 687.8644 689.6535 691.5420 692.8611 693.7594 695.0091 696.0775 698.8670 890.3025 891.7299 899.9707 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.726430 -0.344612 -0.399927 -0.411508 -0.831260 0.509157 0.517091 0.427065 0.457946 0.452544 -0.875233 0.469247 -0.931959 0.466247 0.438193 0.470966 -0.874912 0.431697 -0.868823 0.457992 -0.835230 0.447816 -0.844793 0.440711 0.468253 -0.883421 0.469568 0.438259 -0.871680 0.438992 0.445184 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2736 9.3446 9.3999 9.4115 8.8313 0.4908 0.4829 0.5729 0.5421 0.5475 8.8752 0.5308 8.9320 0.5338 0.5618 0.5290 8.8749 0.5683 8.8688 0.5420 8.8352 0.5522 8.8448 0.5593 0.5317 8.8834 0.5304 0.5617 8.8717 0.5610 0.5548 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7264 -0.3446 -0.3999 -0.4115 -0.8313 0.5092 0.5171 0.4271 0.4579 0.4525 -0.8752 0.4692 -0.9320 0.4662 0.4382 0.4710 -0.8749 0.4317 -0.8688 0.4580 -0.8352 0.4478 -0.8448 0.4407 0.4683 -0.8834 0.4696 0.4383 -0.8717 0.4390 0.4452 3.6298 1.0742 1.0099 0.9964 1.7929 0.7613 0.7559 0.7989 0.8147 0.7890 1.6822 0.8063 1.6467 0.8056 0.7909 0.8070 1.6765 0.8080 1.6691 0.8131 1.7140 0.7910 1.7138 0.7908 0.7902 1.6833 0.8043 0.7905 1.6702 0.8100 0.8160 3.6298 1.0742 1.0099 0.9964 1.7929 0.7613 0.7559 0.7989 0.8147 0.7890 1.6822 0.8063 1.6467 0.8056 0.7909 0.8070 1.6765 0.8080 1.6691 0.8131 1.7140 0.7910 1.7138 0.7908 0.7902 1.6833 0.8043 0.7905 1.6702 0.8100 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0427 0.9106 0.8541 0.7192 0.4852 0.5044 0.2636 0.2424 0.7982 0.6641 0.1504 0.7607 0.6087 0.7873 0.1948 0.6618 0.6250 0.1372 0.1780 0.7760 0.6637 0.1481 0.7672 0.7843 0.7134 0.1743 0.6270 0.7877 0.7565 0.7210 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013361354 -1010.457926468362 -0.66091 0.03219 -0.62872 16.69706 -15.93472 0.76233 9.06662 -8.22574 0.84089 1.29751 3.29801 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1192,-1.4517,-.7453;.8749,-2.4719,-1.2429;-.5596,-.771,-1.7626;-.8137,-1.9177,.2035;1.0298,-.4964,-.0118;.5736,.2851,.5224;1.8326,-.1,-.5349;.569,.5722,4.3651;.8237,2.8242,-1.4086;.3216,-2.5029,2.2028;2.9063,.696,-1.1485;2.5482,1.63,-1.1238;.0363,1.373,1.2849;-.8782,1.5645,.9889;3.0989,.4851,-2.0644;-.0064,1.064,2.2272;1.6628,2.9778,-.9186;1.399,2.9695,.0071;.011,.2389,3.6607;.3681,-.6436,3.4211;1.0386,-2.0947,2.6973;1.6526,-1.8191,2.0103;-3.327,-.6658,-.3819;-3.2643,-.7984,-1.3317;-2.6282,-1.2328,-.028;-2.4119,1.7738,.1445;-2.8105,.8855,-.0384;-3.1042,2.3168,.5262;-.6737,2.241,-2.1009;-.5617,1.3037,-2.2867;-1.3655,2.2646,-1.4229; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.9239178343 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.791e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1192,-1.4517,-.7453;.8749,-2.4719,-1.2429;-.5596,-.771,-1.7626;-.8137,-1.9177,.2035;1.0298,-.4964,-.0118;.5736,.2851,.5224;1.8326,-.1,-.5349;.569,.5722,4.3651;.8237,2.8242,-1.4086;.3216,-2.5029,2.2028;2.9063,.696,-1.1485;2.5482,1.63,-1.1238;.0363,1.373,1.2849;-.8782,1.5645,.9889;3.0989,.4851,-2.0644;-.0064,1.064,2.2272;1.6628,2.9778,-.9186;1.399,2.9695,.0071;.011,.2389,3.6607;.3681,-.6436,3.4211;1.0386,-2.0947,2.6973;1.6526,-1.8191,2.0103;-3.327,-.6658,-.3819;-3.2643,-.7984,-1.3317;-2.6282,-1.2328,-.028;-2.4119,1.7738,.1445;-2.8105,.8855,-.0384;-3.1042,2.3168,.5262;-.6737,2.241,-2.1009;-.5617,1.3037,-2.2867;-1.3655,2.2646,-1.4229; -1010.55069888 1091.92391783 -2102.47461672 -3576.23562049 1473.76100377 -2014.99492756 1004.44422868 2.00607945 60.999970491889 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26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1192,-1.4517,-.7453;.8749,-2.4719,-1.2429;-.5596,-.771,-1.7626;-.8137,-1.9177,.2035;1.0298,-.4964,-.0118;.5736,.2851,.5224;1.8326,-.1,-.5349;.569,.5722,4.3651;.8237,2.8242,-1.4086;.3216,-2.5029,2.2028;2.9063,.696,-1.1485;2.5482,1.63,-1.1238;.0363,1.373,1.2849;-.8782,1.5645,.9889;3.0989,.4851,-2.0644;-.0064,1.064,2.2272;1.6628,2.9778,-.9186;1.399,2.9695,.0071;.011,.2389,3.6607;.3681,-.6436,3.4211;1.0386,-2.0947,2.6973;1.6526,-1.8191,2.0103;-3.327,-.6658,-.3819;-3.2643,-.7984,-1.3317;-2.6282,-1.2328,-.028;-2.4119,1.7738,.1445;-2.8105,.8855,-.0384;-3.1042,2.3168,.5262;-.6737,2.241,-2.1009;-.5617,1.3037,-2.2867;-1.3655,2.2646,-1.4229; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1091.9239178343 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.791e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.8056 0.7908 0.8070 1.6764 0.8080 1.6690 0.8130 1.7140 0.7910 1.7139 0.7907 0.7902 1.6831 0.8042 0.7906 1.6702 0.8100 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0428 0.9105 0.8541 0.7191 0.4852 0.5046 0.2635 0.2421 0.7982 0.6642 0.1502 0.7611 0.6087 0.7873 0.1946 0.6618 0.6251 0.1373 0.1779 0.7761 0.6637 0.1480 0.7672 0.7842 0.7134 0.1745 0.6268 0.7878 0.7565 0.7213 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013356866 -1010.457934634159 -0.65846 0.02967 -0.62879 16.69730 -15.93651 0.76079 9.07740 -8.23346 0.84394 1.29862 3.30084